(10R,14R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol

• ChemBase编号: 205249
• 分子式: C19H26O2
• 平均质量: 286.40854
• 单一同位素质量: 286.19328007
• SMILES: [C@]12(C([C@H]3C(c4c(CC3)cc(cc4)OC)CC1)CC[C@H]2O)C
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1C2CC[C@]2(C1CC[C@H]2O)C
• InChI: InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15?,16-,17?,18-,19+/m1/s1
• InChIKey: ULAADVBNYHGIBP-MYZTUTKLSA-N

名称和登记号

名称

• IUPAC标准名: (10R,14R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-ol
• IUPAC传统名: (10R,14R,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-ol

登记号

• PubChem SID: 164261159
• PubChem CID: 16401323

理论计算性质

• Acid pKa: 19.377693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8913953
• LogD (pH = 7.4): 3.8913953
• Log P: 3.8913953
• 摩尔折射率: 84.387 cm^3
• 极化性: 33.226345 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 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