(10R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

• ChemBase ID: 206102
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: [C@@]12(C([C@H]3C(c4c(CC3)cc(cc4)OC)CC2)CCC1=O)C
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1C2CC[C@]2(C1CCC2=O)C
• InChI: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15?,16-,17?,19+/m1/s1
• InChIKey: BCWWDWHFBMPLFQ-AFNJWWOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one
• IUPAC Traditional name: (10R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one

Database IDs

• PubChem SID: 164262012
• PubChem CID: 16401525

CALCULATED PROPERTIES

• Acid pKa: 19.957535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.454923
• LogD (pH = 7.4): 4.454923
• Log P: 4.454923
• Molar Refractivity: 83.5647 cm^3
• Polarizability: 32.677734 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds