(2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 180646
• 分子式: C20H28O2
• 平均质量: 300.43512
• 单一同位素质量: 300.20893014
• SMILES: [C@@]12(C(=CC(=O)C=C2)CC[C@@H]2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16?,17?,18+,19+,20+/m1/s1
• InChIKey: XWALNWXLMVGSFR-FSFBDPGSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (2R,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one

登记号

• PubChem SID: 164236556
• PubChem CID: 16395025

理论计算性质

• Acid pKa: 18.863474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6438231
• LogD (pH = 7.4): 3.6438234
• Log P: 3.6438234
• 摩尔折射率: 90.1613 cm^3
• 极化性: 34.86451 Å^3
• 极化表面积: 37.3 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: Derivatives & analogs of Natural Compounds