(2R,10R,14R,15S)-2,15-dimethyl-5-oxo-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-14-carbonitrile

• ChemBase ID: 200033
• Molecular Formular: C23H35NO2Si
• Molecular Mass: 385.615
• Monoisotopic Mass: 385.2437059
• SMILES: [C@@]1([C@@]2(C([C@H]3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)(C#N)O[Si](C)(C)C
• Canonical SMILES: N#C[C@]1(CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)O[Si](C)(C)C
• InChI: InChI=1S/C23H35NO2Si/c1-21-11-8-17(25)14-16(21)6-7-18-19(21)9-12-22(2)20(18)10-13-23(22,15-24)26-27(3,4)5/h14,18-20H,6-13H2,1-5H3/t18-,19?,20?,21+,22+,23+/m1/s1
• InChIKey: XNDQYNDBLGVEDE-JGFKNPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10R,14R,15S)-2,15-dimethyl-5-oxo-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-14-carbonitrile
• IUPAC Traditional name: (2R,10R,14R,15S)-2,15-dimethyl-5-oxo-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-14-carbonitrile

Database IDs

• PubChem SID: 164255943
• PubChem CID: 16399544

CALCULATED PROPERTIES

• Acid pKa: 19.086313
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0347
• LogD (pH = 7.4): 5.0347
• Log P: 5.0347
• Molar Refractivity: 105.6594 cm^3
• Polarizability: 43.471973 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds