(2R,14R,15S)-14-cyano-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 183527
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CC[C@@]1(C#N)O)C)CC(OC(=O)C)CC2)C
• Canonical SMILES: N#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C22H31NO3/c1-14(24)26-16-6-9-20(2)15(12-16)4-5-17-18(20)7-10-21(3)19(17)8-11-22(21,25)13-23/h4,16-19,25H,5-12H2,1-3H3/t16?,17?,18?,19?,20-,21-,22-/m0/s1
• InChIKey: MUZZVNREAYPPFE-NNPHVMRHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R,15S)-14-cyano-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (2R,14R,15S)-14-cyano-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

登记号

• PubChem SID: 164239437
• PubChem CID: 16395729

理论计算性质

• Acid pKa: 11.866223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.003382
• LogD (pH = 7.4): 3.0033672
• Log P: 3.003382
• 摩尔折射率: 99.7364 cm^3
• 极化性: 39.321007 Å^3
• 极化表面积: 70.32 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: Derivatives & analogs of Natural Compounds