1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epivitamin D3/1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol

Base Information

• Chemical Name: 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epivitamin D3/1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol
• CAS No.: 132014-43-8
• Molecular Formula: C₂₈H₄₆O₄
• Molecular Weight: 446.671
• Metabolomics Workbench ID: 35927

Synonyms:KH 1049;KH 1049, (1S-(1alpha(R*)),7abeta)-isomer;KH-1049;KH1049

Chemical Property of 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epivitamin D3/1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol

Chemical Property:

• Vapor Pressure: 2.22E-16mmHg at 25°C
• Boiling Point: 590°Cat760mmHg
• Flash Point: 310.6°C
• Density: 1.07g/cm³
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 446.33960994
• Heavy Atom Count: 32
• Complexity: 721

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCCCC(C)(C)O
• Isomeric SMILES: C[C@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCCCCC(C)(C)O

Technology Process of 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epivitamin D3/1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol

There total 7 articles about 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epivitamin D3/1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2-(4-Bromobutyl)-2-methyl-1,3-dioxolane (20210-14-4) → 1α,3β-dihydroxy-20(S)-(5-hydroxy-5-methylhexyloxy)-9,10-secopregna-5,7,10(19)-triene (131711-70-1,132014-43-8)

Guidance literature:

Multi-step reaction with 5 steps

1: 99 percent / NaH / xylene / 18 h / Heating

2: Amberlyst 15 / methanol / 18 h / Ambient temperature

3: tetrahydrofuran; diethyl ether / 1.) 0 deg C, 30 min, 2.) RT, 40 min

4: 71 percent / n-Bu₄NF / tetrahydrofuran / 18 h / Heating

5: 1.) ethanol, irrad., 3 min, 2.) ethanol, reflux, 1.5 h

With Amberlyst 15; tetrabutyl ammonium fluoride; sodium hydride; In tetrahydrofuran; methanol; diethyl ether; xylene;

DOI:10.1248/cpb.40.1494

Reference yield:

1-[1,3-bis-(tert-butyldimethylsilanyloxy)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (103909-74-6) → 1α,3β-dihydroxy-20(S)-(5-hydroxy-5-methylhexyloxy)-9,10-secopregna-5,7,10(19)-triene (131711-70-1,132014-43-8)

Guidance literature:

Multi-step reaction with 5 steps

1: 99 percent / NaH / xylene / 18 h / Heating

2: Amberlyst 15 / methanol / 18 h / Ambient temperature

3: tetrahydrofuran; diethyl ether / 1.) 0 deg C, 30 min, 2.) RT, 40 min

4: 71 percent / n-Bu₄NF / tetrahydrofuran / 18 h / Heating

5: 1.) ethanol, irrad., 3 min, 2.) ethanol, reflux, 1.5 h

With Amberlyst 15; tetrabutyl ammonium fluoride; sodium hydride; In tetrahydrofuran; methanol; diethyl ether; xylene;

DOI:10.1248/cpb.40.1494

Reference yield:

6-{(S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-(tert-Butyl-dimethyl-silanyloxy)-3-hydroxy-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-ethoxy}-hexan-2-one (137589-71-0) → 1α,3β-dihydroxy-20(S)-(5-hydroxy-5-methylhexyloxy)-9,10-secopregna-5,7,10(19)-triene (131711-70-1,132014-43-8)

Guidance literature:

Multi-step reaction with 3 steps

1: tetrahydrofuran; diethyl ether / 1.) 0 deg C, 30 min, 2.) RT, 40 min

2: 71 percent / n-Bu₄NF / tetrahydrofuran / 18 h / Heating

3: 1.) ethanol, irrad., 3 min, 2.) ethanol, reflux, 1.5 h

With tetrabutyl ammonium fluoride; In tetrahydrofuran; diethyl ether;

DOI:10.1248/cpb.40.1494

upstream raw materials:

1α,3β-dihydroxy-20(S)-(5-hydroxy-5-methylhexyloxy)pregna-5,7-diene

2-(4-Bromobutyl)-2-methyl-1,3-dioxolane

1-[1,3-bis-(tert-butyldimethylsilanyloxy)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

6-{(S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1-(tert-Butyl-dimethyl-silanyloxy)-3-hydroxy-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-ethoxy}-hexan-2-one

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