6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol

• ChemBase ID: 125554
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: OC1CCC2C(C1)c1c(O)cc(CCCCC)cc1OC2(C)C
• Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C1C2CC(O)CC1)(C)C
• InChI: InChI=1S/C20H30O3/c1-4-5-6-7-13-10-17(22)19-15-12-14(21)8-9-16(15)20(2,3)23-18(19)11-13/h10-11,14-16,21-22H,4-9,12H2,1-3H3
• InChIKey: AAIHVZNCFQTVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol
• IUPAC Traditional name: 6,6-dimethyl-3-pentyl-6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol
• Synonyms: 9-nor-9β-Hydroxyhexahydrocannabinol

Database IDs

• CAS Number: 52171-85-4
• PubChem SID: 162219904
• PubChem CID: 6452587
• Wikipedia Title: 9-nor-9β-Hydroxyhexahydrocannabinol

CALCULATED PROPERTIES

• Acid pKa: 10.036514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6759863
• LogD (pH = 7.4): 4.675003
• Log P: 4.675999
• Molar Refractivity: 93.0044 cm^3
• Polarizability: 36.396194 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true