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

• ChemBase编号: 80249
• 分子式: C30H40N2O2Si2
• 平均质量: 516.8218
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-bis[(trimethylsilyl)oxy]-octahydropentalene-1,4-dicarbonitrile
• IUPAC传统名: (3aS,6aR)-3a,6a-dimethyl-3,6-diphenyl-1,4-bis[(trimethylsilyl)oxy]-tetrahydropentalene-1,4-dicarbonitrile
• 别名: 3a,6a-dimethyl-3,6-diphenyl-1,4-di[(1,1,1-trimethylsilyl)oxy]perhydropentalene-1,4-dicarbonitrile

登记号

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

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.068
• LogD (pH = 7.4): 7.068
• Log P: 7.068
• 摩尔折射率: 138.6286 cm^3
• 极化性: 58.55044 Å^3
• 极化表面积: 66.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false