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Name	Bis-TBDMS-trans-calcipotriol	EINECS	1312995-182-4
CAS No.	112849-27-1	Density	0.988 g/cm³
PSA	38.69000	LogP	11.14960
Solubility	N/A	Melting Point	N/A
Formula	C₃₉H₆₈O₃Si₂	Boiling Point	628.182 °C at 760 mmHg
Molecular Weight	641.138	Flash Point	333.713 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	9,10-Secochola-5,7,10(19),22-tetraen-24-ol,24-cyclopropyl-1,3-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (1a,3b,5E,7E,22E,24S)- (9CI);	Article Data	5

Bis-TBDMS-trans-calcipotriol Synthetic route

: 112849-17-9
1(S),3(R)-bis(tert-butyldimethylsilyloxy)-20(R)-(3’-cyclopropyl-3’-oxypropyl-1’(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

A: 112849-26-0
(1S,3R,3'R)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

B: 112849-27-1
(1S,3R,3'S)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

Conditions

Conditions	Yield
With sodium tetrahydroborate; cerium(III) chloride In methanol further reag.: (S)-BINAL-H;	A 55% B 33%
Stage #1: 1(S),3(R)-bis(tert-butyldimethylsilyloxy)-20(R)-(3’-cyclopropyl-3’-oxypropyl-1’(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene With borane N,N-diethylaniline complex; (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole In tetrahydrofuran; toluene at 0 - 5℃; for 2.66667 - 3.58333h; Stage #2: With water; sodium hydrogencarbonate In tetrahydrofuran; toluene at 0 - 5℃;

Yield

With sodium tetrahydroborate; cerium(III) chloride In methanol further reag.: (S)-BINAL-H;

A 55%
B 33%

Stage #1: 1(S),3(R)-bis(tert-butyldimethylsilyloxy)-20(R)-(3’-cyclopropyl-3’-oxypropyl-1’(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene With borane N,N-diethylaniline complex; (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole In tetrahydrofuran; toluene at 0 - 5℃; for 2.66667 - 3.58333h;
Stage #2: With water; sodium hydrogencarbonate In tetrahydrofuran; toluene at 0 - 5℃;

: 112849-26-0
(1S,3R,3'R)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

: 112849-27-1
(1S,3R,3'S)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

Conditions

Conditions	Yield
With sulfuric acid In tetrahydrofuran; water at 20℃; pH=1.7;	45%
With sodium hydrogen sulfate In tetrahydrofuran; water; acetone at 20 - 25℃; for 3.66667h; pH=1.58;
With sulfuric acid In water; ethyl acetate; acetone at 27℃; for 0.583333h; pH=1.25;
With phosphoric acid In tetrahydrofuran; water; acetone at 20℃; for 19h; pH=1.48;
With phosphoric acid In tetrahydrofuran; water; acetone at 30℃; for 6h; pH=1.01;

: 765-43-5
Cyclopropyl methyl ketone

: 112849-27-1
(1S,3R,3'S)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: 87 percent / bromine / methanol / 0.5 h / Ambient temperature 2: 84 percent 3: 86 percent / 2N sodium hydroxide / H2O; CH2Cl2 5: N-methylmorpholine N-oxide, selenium dioxide 6: imidazole / dimethylformamide 7: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme
Multi-step reaction with 5 steps 1: 87 percent / bromine / methanol / 0.5 h / Ambient temperature 2: 84 percent 3: 86 percent / 2N sodium hydroxide / H2O; CH2Cl2 4: dimethylsulfoxide / 4 h / 105 °C 5: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme

: 69267-75-0
2-bromo-1-cyclopropylethan-1-one

: 112849-27-1
(1S,3R,3'S)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 84 percent 2: 86 percent / 2N sodium hydroxide / H2O; CH2Cl2 4: N-methylmorpholine N-oxide, selenium dioxide 5: imidazole / dimethylformamide 6: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme
Multi-step reaction with 4 steps 1: 84 percent 2: 86 percent / 2N sodium hydroxide / H2O; CH2Cl2 3: dimethylsulfoxide / 4 h / 105 °C 4: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme

: 7691-76-1
1-cyclopropyl-2-(triphenyl-λ5-phosphanylidene)ethan-1-one

: 112849-27-1
(1S,3R,3'S)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 2: N-methylmorpholine N-oxide, selenium dioxide 3: imidazole / dimethylformamide 4: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme
Multi-step reaction with 2 steps 1: dimethylsulfoxide / 4 h / 105 °C 2: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme

: 18162-48-6
tert-butyldimethylsilyl chloride

: 112849-27-1
(1S,3R,3'S)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: 42 percent / imidazole / dimethylformamide / 1.5 h / 20 °C 2: 1.) ozone 2.) PPh3 / 1.) CH2Cl2, MeOH, -60 deg C 2.) CH2Cl2, MeOH, -60 to 0 deg C 3: NaHCO3 / aq. ethanol / Heating 5: N-methylmorpholine N-oxide, selenium dioxide 6: imidazole / dimethylformamide 7: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme
Multi-step reaction with 7 steps 1: 52 percent / imidazole / dimethylformamide / 1.5 h / 20 °C 2: 1.) ozone 2.) PPh3 / 1.) CH2Cl2, MeOH, -60 deg C 2.) CH2Cl2, MeOH, -60 to 0 deg C 3: NaHCO3 / aq. ethanol / Heating 5: N-methylmorpholine N-oxide, selenium dioxide 6: imidazole / dimethylformamide 7: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme

: 112828-12-3
3(R)-(tert-butyldimethylsilyloxy)-20(S)-formyl-9,10-secopregna-5(Z),7(E),10(19)-triene

: 112849-27-1
(1S,3R,3'S)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 2: N-methylmorpholine N-oxide, selenium dioxide 3: imidazole / dimethylformamide 4: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme

: 87680-65-7
(S)-3-[(1R,3aS,7aR)-7a-Methyl-1-((E)-(1R,4R)-1,4,5-trimethyl-hex-2-enyl)-octahydro-inden-(4E)-ylidenemethyl]-2,2-dioxo-2,3,4,5,6,7-hexahydro-1H-2λ6-benzo[c]thiophen-5-ol

: 112849-27-1
(1S,3R,3'S)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: 42 percent / imidazole / dimethylformamide / 1.5 h / 20 °C 2: 1.) ozone 2.) PPh3 / 1.) CH2Cl2, MeOH, -60 deg C 2.) CH2Cl2, MeOH, -60 to 0 deg C 3: NaHCO3 / aq. ethanol / Heating 5: N-methylmorpholine N-oxide, selenium dioxide 6: imidazole / dimethylformamide 7: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme
Multi-step reaction with 7 steps 1: 52 percent / imidazole / dimethylformamide / 1.5 h / 20 °C 2: 1.) ozone 2.) PPh3 / 1.) CH2Cl2, MeOH, -60 deg C 2.) CH2Cl2, MeOH, -60 to 0 deg C 3: NaHCO3 / aq. ethanol / Heating 5: N-methylmorpholine N-oxide, selenium dioxide 6: imidazole / dimethylformamide 7: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme

: 112849-18-0
20(R),3(R)-(tert-butyldimethylsilyloxy)-20-(3'-cyclopropyl-3'-oxoprop-1'(E)-enyl)-9,10-secopregna-5(Z),7(E),10(19)-triene

: 112849-27-1
(1S,3R,3'S)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: N-methylmorpholine N-oxide, selenium dioxide 2: imidazole / dimethylformamide 3: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme

: (E)-(R)-4-{(1R,3aS,7aR)-4-[2-[(R)-5-(tert-Butyl-dimethyl-silanyloxy)-3-hydroxy-2-methylene-cyclohex-(E)-ylidene]-eth-(E)-ylidene]-7a-methyl-octahydro-inden-1-yl}-1-cyclopropyl-pent-2-en-1-one

: 112849-27-1
(1S,3R,3'S)-bis(tert-butyldimethylsilyloxy)-20(R)-(3'-cyclopropyl-3'-hydroxyprop-1'(E)-enyl)-9,10-secopregna-5(E),7(E),10(19)-triene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: imidazole / dimethylformamide 2: 33 percent / NaBH4, CeCl3*6H2O / methanol / further reag.: (S)-BINAL-H View Scheme

Bis-TBDMS-trans-calcipotriol Chemical Properties

Molecule structure of Bis-TBDMS-trans-calcipotriol (CAS NO.112849-27-1):

Molecular Weight: 641.1264 g/mol
Molecular Formula: C₃₉H₆₈O₃Si₂
Density: 0.988 g/cm³
Boiling Point: 628.182 °C at 760 mmHg
Flash Point: 333.713 °C
Index of Refraction: 1.515
Molar Refractivity: 195.675 cm³
Molar Volume: 649.028 cm³
Polarizability: 77.571×10^-24 cm³
Surface Tension: 34.044 dyne/cm
Enthalpy of Vaporization: 106.539 kJ/mol
InChI: InChI=1/C39H68O3Si2/c1-27(16-23-35(40)30-18-19-30)33-21-22-34-29(15-14-24-39(33,34)9)17-20-31-25-2(41-43(10,11)37(3,4)5)26-36(28(31)2)42-44(12,13)38(6,7)8/h16-17,20,23,27,30,32-36,40H,2,14-15,18-19,21-22,24-6H2,1,3-13H3/b23-16+,29-17+,31-20+/t27-,32-,33-,34+,35-,36,39/m1/s1
InChIKey of Bis-TBDMS-trans-calcipotriol (CAS NO.112849-27-1): DIMYHZDULFSWLS-HIKIKIINBJ

Bis-TBDMS-trans-calcipotriol Specification

Bis-TBDMS-trans-calcipotriol (CAS NO.112849-27-1) is also named as 24-Cycloproyply-1,3-bis[[(1,1-dimethylethyl)dimethylsily]oxy]-9,10-secochola-5,7,10(19),22-tetraen-24-ol ; Cyclopropanemethanol, a-[(1E,3R)-3-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-1-buten-1-yl]-, (aS)- .

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