2-[(1S)-3-hydroxy(2,2,3,4,4-2H5)cyclohexyl]-5-(2-methyloctan-2-yl)phenol

• ChemBase ID: 164956
• Molecular Formular: C21H34O2
• Molecular Mass: 318.49346
• Monoisotopic Mass: 318.25588033
• SMILES: C1CC[C@@H](CC1O)c1ccc(cc1O)C(CCCCCC)(C)C
• Canonical SMILES: CCCCCCC(c1ccc(c(c1)O)[C@H]1CCCC(C1)O)(C)C
• InChI: InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18?/m0/s1
• InChIKey: ZWWRREXSUJTKNN-ATNAJCNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S)-3-hydroxy(2,2,3,4,4-^2H₅)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
• IUPAC Traditional name: 2-[(1S)-3-hydroxy(2,2,3,4,4-^2H₅)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
• Synonyms: rel-5-(1,1-Dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol-d5; (+/-)-CP 47497-d5; CP-47947-d5

Database IDs

• CAS Number: 1330261-08-9
• PubChem SID: 162259090
• PubChem CID: 71314977

CALCULATED PROPERTIES

• Acid pKa: 10.480125
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.1658463
• LogD (pH = 7.4): 6.165492
• Log P: 6.1658506
• Molar Refractivity: 97.5709 cm^3
• Polarizability: 38.31313 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C781312

A labelled 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)