(2R,15S)-14-cyano-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 184034
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1C#N)C)CC(OC(=O)C)CC2)C
• Canonical SMILES: N#CC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C22H31NO2/c1-14(24)25-17-8-10-21(2)15(12-17)4-6-18-19-7-5-16(13-23)22(19,3)11-9-20(18)21/h4,16-20H,5-12H2,1-3H3/t16?,17?,18?,19?,20?,21-,22+/m0/s1
• InChIKey: QUGXMPWNBWSXCH-ALFCRVQISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239944
• PubChem CID: 16395868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7508073
• LogD (pH = 7.4): 3.7508073
• Log P: 3.7508073
• Molar Refractivity: 98.3364 cm^3
• Polarizability: 38.697987 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds