(1R,2S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one

• ChemBase ID: 199900
• Molecular Formular: C21H28O2
• Molecular Mass: 312.44582
• Monoisotopic Mass: 312.20893014
• SMILES: [C@@]12(C([C@H]3[C@H]([C@]4(C(=CC(=O)CC4)C=C3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C1CC[C@@]2(C(=C1)C=C[C@@H]1[C@H]2CC[C@]2(C1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18?,19+,20+,21+/m0/s1
• InChIKey: JGMOKGBVKVMRFX-JLYFFARCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-one
• IUPAC Traditional name: (1R,2S,10S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-one

Database IDs

• PubChem SID: 164255810
• PubChem CID: 16399507

CALCULATED PROPERTIES

• Acid pKa: 19.291891
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7866828
• LogD (pH = 7.4): 3.7866828
• Log P: 3.7866828
• Molar Refractivity: 93.8219 cm^3
• Polarizability: 36.159924 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds