(10S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-5-one

• ChemBase ID: 184299
• Molecular Formular: C18H24O2
• Molecular Mass: 272.38196
• Monoisotopic Mass: 272.17763001
• SMILES: C12=C3C(=CC(=O)CC3)CC[C@H]1C1[C@](CC2)([C@H](CC1)O)C
• Canonical SMILES: O=C1CCC2=C3CC[C@]4(C([C@@H]3CCC2=C1)CC[C@@H]4O)C
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-17,20H,2-9H2,1H3/t15-,16?,17+,18+/m1/s1
• InChIKey: PUQSDJZESAQGQS-VGKGQJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• IUPAC Traditional name: (10S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one

Database IDs

• PubChem SID: 164240209
• PubChem CID: 16395938

CALCULATED PROPERTIES

• Acid pKa: 19.070179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6161387
• LogD (pH = 7.4): 2.616139
• Log P: 2.616139
• Molar Refractivity: 80.5381 cm^3
• Polarizability: 31.177116 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds