[(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-12-yl]methanol

• ChemBase ID: 182161
• Molecular Formular: C18H24O3
• Molecular Mass: 288.38136
• Monoisotopic Mass: 288.17254463
• SMILES: C12(C3C(OCC([C@H]3C)(C(C2)C)CO)c2c(O1)cccc2)C
• Canonical SMILES: OCC12COC3C([C@@H]2C)C(CC1C)(C)Oc1c3cccc1
• InChI: InChI=1S/C18H24O3/c1-11-8-17(3)15-12(2)18(11,9-19)10-20-16(15)13-6-4-5-7-14(13)21-17/h4-7,11-12,15-16,19H,8-10H2,1-3H3
• InChIKey: QGYCBFBDEJEBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5-trien-12-yl]methanol
• IUPAC Traditional name: [(13S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5-trien-12-yl]methanol

Database IDs

• PubChem SID: 164238071
• PubChem CID: 16395372

CALCULATED PROPERTIES

• Acid pKa: 15.022763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4375327
• LogD (pH = 7.4): 2.4375327
• Log P: 2.4375327
• Molar Refractivity: 80.8601 cm^3
• Polarizability: 32.220505 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomer
• Classification: Derivatives & analogs of Natural Compounds