2-[(1R,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

• ChemBase ID: 305574
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: C1=C(CC[C@@H]([C@@H]1c1c(cc(cc1O)CCCCC)O)C(C)(C)O)C
• Canonical SMILES: CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@@H]1C(O)(C)C
• InChI: InChI=1S/C21H32O3/c1-5-6-7-8-15-12-18(22)20(19(23)13-15)16-11-14(2)9-10-17(16)21(3,4)24/h11-13,16-17,22-24H,5-10H2,1-4H3/t16-,17+/m1/s1
• InChIKey: FTDORWGKHUOHKJ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
• IUPAC Traditional name: 2-[(1R,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
• Synonyms: Epicannabidiol hydrate

Database IDs

• CAS Number: 139561-95-8

CALCULATED PROPERTIES

• Acid pKa: 9.130697
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.279585
• LogD (pH = 7.4): 5.271731
• Log P: 5.279686
• Molar Refractivity: 100.5125 cm^3
• Polarizability: 38.735386 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil