4-[(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

• ChemBase ID: 125575
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: CCCCCc1cc(cc(c1[C@H]1C=C(CC[C@H]1C(=C)C)C)O)O
• Canonical SMILES: CCCCCc1cc(O)cc(c1[C@H]1C=C(C)CC[C@H]1C(=C)C)O
• InChI: InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19-/m0/s1
• InChIKey: YWEZXUNAYVCODW-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
• IUPAC Traditional name: abnormal cannabidiol
• Synonyms: Abnormal cannabidiol

Database IDs

• CAS Number: 78216-32-7
• PubChem SID: 162219925
• PubChem CID: 3060519
• Chemspider ID: 2321442
• Wikipedia Title: Abnormal_cannabidiol

CALCULATED PROPERTIES

• Acid pKa: 9.217778
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.3251185
• LogD (pH = 7.4): 6.3186812
• Log P: 6.325201
• Molar Refractivity: 98.5309 cm^3
• Polarizability: 37.903965 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false