22350-41-0

Basic information

• Product Name: (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• Synonyms: (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;5,6-trans-Vitamin D3;(3.beta., 5E,7E)-9,10-Secocholesa-5,7,10[1p]-trien-3-ol;(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-DiMethylhexyl]octahydro-7a-Methyl-4H-inden-4-ylidene]ethylidene]-4-Methylenecyclohexanol;(3β,5E,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol;(E,E)-9,10-Secocholesta- 5,7,10(19)-trien-3β-ol;5,6-trans-Cholecalciferol;Cholecalciferol IMpurity A (5,6-trans-Cholecalciferol, 5,6-trans-VitaMin D3)
• CAS NO: 22350-41-0
• Molecular Formula: C₂₇H₄₄O
• Molecular Weight: 384.64
• Product Categories: other
• Mol File: 22350-41-0.mol
• Article Data: 13

Chemical Properties

• Boiling Point: 496.4°Cat760mmHg
• Flash Point: 214.3°C
• Appearance: /
• Density: 0.96g/cm³
• Vapor Pressure: 6.16E-12mmHg at 25°C
• Refractive Index: 1.523
• PKA: 14.74±0.20(Predicted)
• CAS DataBase Reference: (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol(CAS DataBase Reference)
• NIST Chemistry Reference: (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol(22350-41-0)
• EPA Substance Registry System: (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol(22350-41-0)

Safety Data

• Hazardous Substances Data: 22350-41-0(Hazardous Substances Data)

Usage

Description

(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is a complex organic compound with a unique molecular structure. It is characterized by its multiple stereocenters and various functional groups, which contribute to its potential applications in different fields.

Uses

1. Used in Pharmaceutical Applications:
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is used as a pharmaceutical compound for its potential therapeutic effects. Its complex structure and multiple stereocenters may allow it to interact with various biological targets, making it a candidate for the development of new drugs.
2. Used in Chemical Synthesis:
In the chemical industry, (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol can be used as a starting material or intermediate in the synthesis of other complex organic molecules. Its unique structure and functional groups may facilitate the development of novel chemical products.
3. Used in Research and Development:
Due to its complex structure and potential applications, (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol can be a valuable compound for research and development purposes. It may be used to study various aspects of organic chemistry, such as stereochemistry, reaction mechanisms, and the development of new synthetic methods.
4. Used in Analytical Chemistry:
The unique structure of (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol may also find applications in analytical chemistry. It could be used as a reference compound for the development and validation of analytical methods, such as chromatography and mass spectrometry, which are essential tools in the identification and quantification of complex mixtures.
5. Used in Material Science:
The complex structure of (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol may also have potential applications in material science. Its unique properties, such as its stereochemistry and functional groups, could be exploited to develop new materials with specific characteristics, such as improved mechanical properties, thermal stability, or chemical resistance.

InChI:InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26+,27-/m1/s1

Upstream product

• 434-16-2 7-dehydrocholesterol 
• 62743-71-9 (5E)-10-Oxo-19-norcholecalciferol 
• 19493-09-5 Methylenetriphenylphosphorane 
• 67-97-0 vitamin D₃ 
• 61625-50-1 2-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-1-((S)-2-methylene-bicyclo[3.1.0]hex-1-yl)-ethanol 
• 98854-76-3 2-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-1-((1R,5R)-2-methylene-bicyclo[3.1.0]hex-1-yl)-ethanol 
• 135446-95-6 (1R,3aR,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-4-[(E)-2-((1S,5R)-2-methylene-bicyclo[3.1.0]hex-1-yl)-vinyl]-octahydro-inden-4-ol 
• 61625-50-1 cyclovitamin D₃ 
• 86834-12-0 3-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidenemethyl]-2,2-dioxo-2,3,4,5,6,7-hexahydro-1H-2λ⁶-benzo[c]thiophen-5-ol 
• 87649-53-4 (S)-3-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidenemethyl]-2,2-dioxo-2,3,4,5,6,7-hexahydro-1H-2λ⁶-benzo[c]thiophen-5-ol 
• 110-86-1 pyridine 
• 60-29-7 diethyl ether 
• 7553-56-2 iodine 
• 66251-18-1 Grundmann's ketone 

Downstream Products

• 67-97-0 vitamin D₃ 
• 50-00-0 formaldehyd 
• 62743-71-9 (5E)-10-Oxo-19-norcholecalciferol 
• 118746-80-8 8α-Hydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one 
• 87649-55-6 tert-Butyl-{(S)-3-[2-[(1R,3aS)-1-((R)-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(E)-ylidene]-4-methylene-cyclohexyloxy}-dimethyl-silane 
• 71726-02-8 (S)-3-[(R)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidenemethyl]-2,2-dioxo-2,3,4,5,6,7-hexahydro-1H-2λ⁶-benzo[c]thiophen-5-ol 
• 67-97-0 (5E)-cholecalciferol 
• 41294-56-8 1α-hydroxycholecalciferol 
• 86307-24-6 (1S,5R)-5-(tert-Butyl-dimethyl-silanyloxy)-3-[2-[(1R,3aS)-1-((R)-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-2-methylene-cyclohexanol 
• 86307-24-6 (1S,5R)-5-(tert-Butyl-dimethyl-silanyloxy)-3-[2-[(1R,3aS)-1-((R)-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(E)-ylidene]-2-methylene-cyclohexanol 

Relevant articles and documents

-

-

Continuous-flow synthesis of vitamin D3

A highly efficient, two-stage, continuous-flow synthesis of vitamin D 3 from provitamin D3 was achieved. The developed method afforded the desired product in high yield (HPLC-UV: 60%, isolated: 32%) and required neither intermediate purification nor high-dilution conditions. The Royal Society of Chemistry 2010.

Biomimetic oxidation of vitamin D by iron-sulfur model cluster and dioxygen system

Oxidation of vitamin D3 with a combination of iron-sulfur protein model cluster, (n-Bu4N)2[Fe4S4(SPh)4], and molecular oxygen produced (5E)-10-oxo-10-norvitamin D3 and 8α-hydroxy-9,10-seco-4,6,10(19)-cholestatrien-3-one, a new type of vitamin D metabolites, mimicking biological oxidation.