(1R,3aR,4S,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ol

• ChemBase ID: 175778
• Molecular Formular: C19H34O
• Molecular Mass: 278.47266
• Monoisotopic Mass: 278.26096571
• SMILES: C1C[C@@H]([C@H]2[C@](C1)([C@H](CC2)[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O
• Canonical SMILES: CC([C@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC[C@@H]2O)C)C)C
• InChI: InChI=1S/C19H34O/c1-13(2)14(3)8-9-15(4)16-10-11-17-18(20)7-6-12-19(16,17)5/h8-9,13-18,20H,6-7,10-12H2,1-5H3/b9-8+/t14-,15+,16+,17-,18-,19+/m0/s1
• InChIKey: NKZXENWRNSFQDO-XOLCEVTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3aR,4S,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ol
• IUPAC Traditional name: (1R,3aR,4S,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydroinden-4-ol
• Synonyms: (1R,3aR,4S,7aR)-Octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexenyl]-1H-inden-4-ol; (1R,3aR,4S,7aR)-Octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-1H-inden-4-ol

Database IDs

• CAS Number: 55812-82-3
• PubChem SID: 164231688
• PubChem CID: 13887610

CALCULATED PROPERTIES

• Acid pKa: 19.42342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2225733
• LogD (pH = 7.4): 5.2225733
• Log P: 5.2225733
• Molar Refractivity: 87.8856 cm^3
• Polarizability: 34.68637 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - O236990

Byproduct formed during the preparation of Vitamin D derivatives.

REFERENCES

• Ohira, Y., et al.: Chem. Pharm. Bull., 40, 1647 (1992)