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

• ChemBase编号: 206102
• 分子式: C19H24O2
• 平均质量: 284.39266
• 单一同位素质量: 284.17763001
• SMILES: [C@@]12(C([C@H]3C(c4c(CC3)cc(cc4)OC)CC2)CCC1=O)C
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1C2CC[C@]2(C1CCC2=O)C
• InChI: InChI=1S/C19H24O2/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/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15?,16-,17?,19+/m1/s1
• InChIKey: BCWWDWHFBMPLFQ-AFNJWWOFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262012
• PubChem CID: 16401525

理论计算性质

• Acid pKa: 19.957535
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.454923
• LogD (pH = 7.4): 4.454923
• Log P: 4.454923
• 摩尔折射率: 83.5647 cm^3
• 极化性: 32.677734 Å^3
• 极化表面积: 26.3 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: Rare Derivatives of Natural Compounds