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

• ChemBase ID: 126378
• Molecular Formular: C19H26O2
• Molecular Mass: 286.40854
• Monoisotopic Mass: 286.19328007
• SMILES: C=C(C)[C@H]1CCC(=C[C@@H]1c1c(O)cc(CCC)cc1O)C
• Canonical SMILES: CCCc1cc(O)c(c(c1)O)[C@H]1C=C(C)CC[C@@H]1C(=C)C
• InChI: InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m1/s1
• InChIKey: REOZWEGFPHTFEI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
• IUPAC Traditional name: cannabidivarin
• Synonyms: Cannabidivarin

Database IDs

• CAS Number: 24274-48-4
• PubChem SID: 162220712
• PubChem CID: 45783233
• Chemspider ID: 21106275
• DrugBank ID: none
• Wikipedia Title: Cannabidivarin

CALCULATED PROPERTIES

• Acid pKa: 9.129231
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4359627
• LogD (pH = 7.4): 5.4280825
• Log P: 5.436064
• Molar Refractivity: 89.3289 cm^3
• Polarizability: 34.212044 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false