(2R,14R,15S)-2,15-dimethyl-5,17-dioxo-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-14-carbonitrile

• ChemBase编号: 182307
• 分子式: C23H33NO3Si
• 平均质量: 399.59852
• 单一同位素质量: 399.22297045
• SMILES: [C@]12([C@](C#N)(O[Si](C)(C)C)CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)C
• Canonical SMILES: N#C[C@]1(CCC2[C@]1(C)CC(=O)C1C2CCC2=CC(=O)CC[C@]12C)O[Si](C)(C)C
• InChI: InChI=1S/C23H33NO3Si/c1-21-10-8-16(25)12-15(21)6-7-17-18-9-11-23(14-24,27-28(3,4)5)22(18,2)13-19(26)20(17)21/h12,17-18,20H,6-11,13H2,1-5H3/t17?,18?,20?,21-,22-,23-/m0/s1
• InChIKey: IPIYLSHSOAXUMV-WRKXYUEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R,15S)-2,15-dimethyl-5,17-dioxo-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-14-carbonitrile
• IUPAC传统名: (2R,14R,15S)-2,15-dimethyl-5,17-dioxo-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-14-carbonitrile

登记号

• PubChem SID: 164238217
• PubChem CID: 16395413

理论计算性质

• Acid pKa: 18.020575
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4168
• LogD (pH = 7.4): 4.4168
• Log P: 4.4168
• 摩尔折射率: 106.3267 cm^3
• 极化性: 43.551563 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds