(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-14-carbonitrile

• ChemBase编号: 182493
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: [C@@]12(C(=CC(=O)C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(C#N)O)C)C
• Canonical SMILES: N#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C20H25NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h5,8,11,15-17,23H,3-4,6-7,9-10H2,1-2H3/t15?,16?,17?,18-,19-,20-/m0/s1
• InChIKey: ZSLQYHSFAKCANK-GAKWCIEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-14-carbonitrile
• IUPAC传统名: (2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-14-carbonitrile

登记号

• PubChem SID: 164238403
• PubChem CID: 16395466

理论计算性质

• Acid pKa: 11.866238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.127326
• LogD (pH = 7.4): 3.1273112
• Log P: 3.127326
• 摩尔折射率: 90.6268 cm^3
• 极化性: 34.700165 Å^3
• 极化表面积: 61.09 Å^2
• 可自由旋转的化学键: 0
• 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