3,8-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one

• ChemBase编号: 305442
• 分子式: C21H24O5
• 平均质量: 356.41226
• 单一同位素质量: 356.16237387
• SMILES: c12c3cc(ccc3O)CC(C(=O)CCCCc(cc(c1OC)OC)c2)O
• Canonical SMILES: COc1c(OC)cc2cc1c1cc(ccc1O)CC(O)C(=O)CCCC2
• InChI: InChI=1S/C21H24O5/c1-25-20-12-13-5-3-4-6-18(23)19(24)11-14-7-8-17(22)15(9-14)16(10-13)21(20)26-2/h7-10,12,19,22,24H,3-6,11H2,1-2H3
• InChIKey: NGHGQJSLBCWFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,8-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one
• IUPAC传统名: 3,8-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one
• 别名: BBP01934

理论计算性质

• Acid pKa: 8.957303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7370894
• LogD (pH = 7.4): 3.7254438
• Log P: 3.7372398
• 摩尔折射率: 99.5203 cm^3
• 极化性: 39.68998 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder