(3aS,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-bis[(trimethylsilyl)oxy]-octahydropentalene-1,4-dicarbonitrile

• ChemBase ID: 80249
• Molecular Formular: C30H40N2O2Si2
• Molecular Mass: 516.8218
• Monoisotopic Mass: 516.26283159
• SMILES: O(C1([C@@]2([C@](C(CC2c2ccccc2)(C#N)O[Si](C)(C)C)(C(C1)c1ccccc1)C)C)C#N)[Si](C)(C)C
• Canonical SMILES: N#CC1(CC([C@]2([C@@]1(C)C(CC2(C#N)O[Si](C)(C)C)c1ccccc1)C)c1ccccc1)O[Si](C)(C)C
• InChI: InChI=1S/C30H40N2O2Si2/c1-27-25(23-15-11-9-12-16-23)19-30(22-32,34-36(6,7)8)28(27,2)26(24-17-13-10-14-18-24)20-29(27,21-31)33-35(3,4)5/h9-18,25-26H,19-20H2,1-8H3/t25?,26?,27-,28+,29?,30?
• InChIKey: LRHBAWMZMYGFDN-AKNPVCNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-bis[(trimethylsilyl)oxy]-octahydropentalene-1,4-dicarbonitrile
• IUPAC Traditional name: (3aS,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-bis[(trimethylsilyl)oxy]-tetrahydropentalene-1,4-dicarbonitrile
• Synonyms: 3a,6a-dimethyl-3,6-diphenyl-1,4-di[(1,1,1-trimethylsilyl)oxy]perhydropentalene-1,4-dicarbonitrile

Database IDs

• MDL Number: MFCD00829422
• PubChem SID: 162067369
• PubChem CID: 44118895

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.068
• LogD (pH = 7.4): 7.068
• Log P: 7.068
• Molar Refractivity: 138.6286 cm^3
• Polarizability: 58.55044 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false