(2S,7S,10R,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-one

• ChemBase ID: 182831
• Molecular Formular: C19H28O
• Molecular Mass: 272.42502
• Monoisotopic Mass: 272.21401552
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@H](CC3)CC=CC4)C)CC2)CCC1=O)C
• Canonical SMILES: O=C1CCC2[C@]1(C)CCC1[C@H]2CC[C@@H]2[C@]1(C)CC=CC2
• InChI: InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15?,16?,18+,19+/m1/s1
• InChIKey: ISJVDMWNISUFRJ-FIQMJVEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,10R,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-one
• IUPAC Traditional name: (2S,7S,10R,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-one

Database IDs

• PubChem SID: 164238741
• PubChem CID: 16395546

CALCULATED PROPERTIES

• Acid pKa: 19.961718
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7920814
• LogD (pH = 7.4): 4.7920814
• Log P: 4.7920814
• Molar Refractivity: 83.256 cm^3
• Polarizability: 32.6592 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds