(1R,3S)-3-[2-(benzyloxy)-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol

• ChemBase ID: 164957
• Molecular Formular: C28H40O2
• Molecular Mass: 408.616
• Monoisotopic Mass: 408.30283052
• SMILES: C1CC[C@@H](C[C@@H]1O)c1ccc(cc1OCc1ccccc1)C(CCCCCC)(C)C
• Canonical SMILES: CCCCCCC(c1ccc(c(c1)OCc1ccccc1)[C@H]1CCC[C@H](C1)O)(C)C
• InChI: InChI=1S/C28H40O2/c1-4-5-6-10-18-28(2,3)24-16-17-26(23-14-11-15-25(29)19-23)27(20-24)30-21-22-12-8-7-9-13-22/h7-9,12-13,16-17,20,23,25,29H,4-6,10-11,14-15,18-19,21H2,1-3H3/t23-,25+/m0/s1
• InChIKey: XLRWCRGAMYGBSU-UKILVPOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-[2-(benzyloxy)-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
• IUPAC Traditional name: (1R,3S)-3-[2-(benzyloxy)-4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
• Synonyms: cis-3-[4-(1,1-Dimethylheptyl)-2-(phenylmethoxy)phenyl]-cyclohexanol; CP-47947 Benzyl Ether

Database IDs

• CAS Number: 70434-49-0
• PubChem SID: 162259091
• PubChem CID: 54476124

CALCULATED PROPERTIES

• Acid pKa: 15.241477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.036218
• LogD (pH = 7.4): 8.036218
• Log P: 8.036218
• Molar Refractivity: 126.6658 cm^3
• Polarizability: 49.857277 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C781315

CP-47947 (C781315) derivative. A cannabinoid receptor ligand.

REFERENCES

• Huffman, J., et al.: Bioorg Med. Chem., 9, 2863 (2001)
• Govaerts, S., et al.: Eur. J. Pharm. Sci., 23, 233 (2001)
• Bosier, B., et al.: J. Neurochem., 102, 1996 (2001)