9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol

• ChemBase ID: 126377
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: Oc1c2c(OC3(C4C2C(C4CC3)(C)C)C)cc(c1)CCCCC
• Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC1(C3C2C(C3CC1)(C)C)C
• InChI: InChI=1S/C21H30O2/c1-5-6-7-8-13-11-15(22)17-16(12-13)23-21(4)10-9-14-18(21)19(17)20(14,2)3/h11-12,14,18-19,22H,5-10H2,1-4H3
• InChIKey: IGHTZQUIFGUJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.0^2,^7.0^1^2,^1^4]tetradeca-2,4,6-trien-3-ol
• IUPAC Traditional name: cannabicyclol
• Synonyms: Cannabicyclol

Database IDs

• CAS Number: 21366-63-2
• PubChem SID: 162220711
• PubChem CID: 30607
• CHEMBL: 154127
• Chemspider ID: 28407
• Wikipedia Title: Cannabicyclol

CALCULATED PROPERTIES

• Acid pKa: 10.0186205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.66188
• LogD (pH = 7.4): 5.660856
• Log P: 5.6618934
• Molar Refractivity: 93.826 cm^3
• Polarizability: 36.900654 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false