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Eldecalcitol
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Name

Eldecalcitol

 EINECS 686-849-3
CAS No. 104121-92-8 Density 1.105 g/cm3
PSA 90.15000 LogP 5.08220
Solubility N/A Melting Point 126-128 °C
Formula C30H50O5 Boiling Point 655.656 °C at 760 mmHg
Molecular Weight 490.724 Flash Point 350.328 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 104121-92-8 (2-(3-hydroxypropoxy)-1,25-dihydroxyvitamin D3) Hazard Symbols N/A
Synonyms

ED 71;2-(3-Hydroxypropoxy)-1,25-dihydroxyvitamin D3;2-(3-Hydroxypropoxy)calcitriol;9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, 2-(3-hydroxypropoxy)-, (1alpha,2beta,3beta,5Z,7E)-;

Article Data 8

Eldecalcitol Synthetic route

342645-84-5

(1β,2α,3α,5Z,7E)-1,3-bis[(1,1-dimethylethyl)dimethylsilyloxy]-2-[3-[(1,1-dimethylethyl)dimethylsilyloxy]propoxy]-25-trimethylsilyloxy-9,10-secocholesta-5,7,10(19)-triene

104121-92-8

Eldecalcitol

Conditions
ConditionsYield
With pyridine; hydrogen fluoride In tetrahydrofuran at 20℃;96%

C54H106O5Si4

104121-92-8

Eldecalcitol

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran at 25℃;89%

((1R,2R,3R,Z)-2-(3-(tert-butyldiphenylsilyloxy)propoxy)-5-((E)-2-((1R,3aS,7aR)-7a-methyl-1-((R)-6-methyl-6-(trimethylsilyloxy)heptan-2-yl)dihydro-1H-indene-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)-4-methylene cyclohexane-1,3-diyl)bis(oxy)bis(tert-butyldimethylsilane)

104121-92-8

Eldecalcitol

Conditions
ConditionsYield
With toluene-4-sulfonic acid In methanol; dichloromethane at 20℃; for 5h; Inert atmosphere;80%

C38H66O9

104121-92-8

Eldecalcitol

Conditions
ConditionsYield
With methanol at 20℃; for 66h; Inert atmosphere; stereoselective reaction;68%

(R)-6-{(1R,3aS,7aR)-4-[2-[(3R,4R,5R)-3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-4-[3-(tert-butyl-dimethyl-silanyloxy)-propoxy]-2-methylene-cyclohex-(Z)-ylidene]-eth-(E)-ylidene]-7a-methyl-octahydro-inden-1-yl}-2-methyl-heptan-2-ol

104121-92-8

Eldecalcitol

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃; for 96h;61%
933779-95-4

(5Z,7E)-(1R,2R,3R)-1,3-bis(tert-butyldimethylsilyloxy)-2-(3-tert-butyldimethylsilyloxypropoxy)-25-triethylsilyloxy-9,10-secocholesta-5,7,10(19)-triene

104121-92-8

Eldecalcitol

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran; toluene at 105℃; for 2h;60%

(5R,6R)-6-((R)-1-(methoxymethoxy)allyl)-5-(prop-2-yn-1-yl)-2,4,7,11,13-pentaoxatetradecane

C21H37BrO2

104121-92-8

Eldecalcitol

Conditions
ConditionsYield
Stage #1: (5R,6R)-6-((R)-1-(methoxymethoxy)allyl)-5-(prop-2-yn-1-yl)-2,4,7,11,13-pentaoxatetradecane; C21H37BrO2 With tetrakis(triphenylphosphine) palladium(0); triethylamine In toluene at 110℃; for 2h;
Stage #2: With camphor-10-sulfonic acid In methanol at 20℃; for 72h;		36%
144848-24-8

25-[(triethylsilyl)oxy]de-A,B-cholestan-8-one

200636-54-0

[3R-(1Z,3β,4α,5α)]-[2-[3,5-bis[(1,1-dimethylethyl)dimethylsilyloxy]-4-[3-[(1,1-dimethylethyl)dimethylsilyloxy]propoxy]-2-methylenecyclohexylidene]ethyl]diphenylphosphine oxide

104121-92-8

Eldecalcitol

Conditions
ConditionsYield
Multistep reaction;
299410-93-8

methyl 4,6-O-benzylidene-3-O-(3-hydroxypropyl)-α-D-altropyranoside

104121-92-8

Eldecalcitol

Conditions
ConditionsYield
Multi-step reaction with 9 steps
1.1: 2.1 g / Et3N; DMAP / CH2Cl2 / 3 h / 20 °C
2.1: 91 percent / BaCO3; NBS / CCl4 / Heating
3.1: 86 percent / Zn; NaBH3CN / propan-1-ol; H2O / 95 °C
4.1: pyridine / 20 °C
5.1: 1.4 g / LiHMDS / tetrahydrofuran / 1 h / -78 - 0 °C
6.1: n-BuLi / tetrahydrofuran; hexane / -78 °C
6.2: BF3*OEt2 / tetrahydrofuran; hexane / -78 - 20 °C
6.3: 90 percent / K2CO3 / methanol / 20 °C
7.1: 100 percent / 2,6-lutidine / CH2Cl2 / 0 °C
8.1: 52 percent / Et3N; Pd(PPh3)4 / toluene / Heating
9.1: 61 percent / TBAF / tetrahydrofuran / 96 h / 20 °C
View Scheme
299410-95-0

methyl 4,6-O-benzylidene-3-O-[3-{(tert-butyldimethylsilyl)oxy}propyl]-α-D-altropyranoside

104121-92-8

Eldecalcitol

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1.1: 91 percent / BaCO3; NBS / CCl4 / Heating
2.1: 86 percent / Zn; NaBH3CN / propan-1-ol; H2O / 95 °C
3.1: pyridine / 20 °C
4.1: 1.4 g / LiHMDS / tetrahydrofuran / 1 h / -78 - 0 °C
5.1: n-BuLi / tetrahydrofuran; hexane / -78 °C
5.2: BF3*OEt2 / tetrahydrofuran; hexane / -78 - 20 °C
5.3: 90 percent / K2CO3 / methanol / 20 °C
6.1: 100 percent / 2,6-lutidine / CH2Cl2 / 0 °C
7.1: 52 percent / Et3N; Pd(PPh3)4 / toluene / Heating
8.1: 61 percent / TBAF / tetrahydrofuran / 96 h / 20 °C
View Scheme

Eldecalcitol Specification

The Eldecalcitol, with the CAS registry number 104121-92-8, is also known as 2-(3-Hydroxypropoxy)-1,25-dihydroxyvitamin D3. This chemical's molecular formula is C30H50O5 and molecular weight is 490.71. What's more, its systematic name is 4-(3-Chloropropyl)morpholin-4-ium chloride.

Physical properties of Eldecalcitol are: (1)ACD/LogP: 5.053; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.05; (4)ACD/LogD (pH 7.4): 5.05; (5)ACD/BCF (pH 5.5): 4076.47; (6)ACD/BCF (pH 7.4): 4076.47; (7)ACD/KOC (pH 5.5): 13360.88; (8)ACD/KOC (pH 7.4): 13360.86; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 90.15 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 141.502 cm3; (15)Molar Volume: 444.066 cm3; (16)Polarizability: 56.096×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.105 g/cm3; (19)Flash Point: 350.328 °C; (20)Enthalpy of Vaporization: 110.553 kJ/mol; (21)Boiling Point: 655.656 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@H]1CC(\C(=C)[C@H](O)[C@H]1OCCCO)=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(O)(C)C)C
(2)Std. InChI: InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26+,27+,28+,30-/m1/s1
(3)Std. InChIKey: FZEXGDDBXLBRTD-SJSKTVLPSA-N  

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