(1R,2S,15S)-1-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-diene-14-carbonitrile

• ChemBase编号: 190412
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: [C@]12([C@@]3(C(=CCC1C1[C@@](C(=CC1)C#N)(CC2)C)CC(=O)CC3)C)O
• Canonical SMILES: N#CC1=CCC2[C@]1(C)CC[C@]1(C2CC=C2[C@]1(C)CCC(=O)C2)O
• InChI: InChI=1S/C20H25NO2/c1-18-9-10-20(23)17(16(18)5-4-14(18)12-21)6-3-13-11-15(22)7-8-19(13,20)2/h3-4,16-17,23H,5-11H2,1-2H3/t16?,17?,18-,19+,20-/m1/s1
• InChIKey: CWVUTLNSLUOPFE-ZCFHBRKKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,15S)-1-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-diene-14-carbonitrile
• IUPAC传统名: (1R,2S,15S)-1-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-diene-14-carbonitrile

登记号

• PubChem SID: 164246322
• PubChem CID: 16397521

理论计算性质

• Acid pKa: 15.852703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4528894
• LogD (pH = 7.4): 2.4528909
• Log P: 2.4528909
• 摩尔折射率: 90.4838 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