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

• ChemBase编号: 305443
• 分子式: C22H26O6
• 平均质量: 386.43824
• 单一同位素质量: 386.17293855
• SMILES: c12c3cc(ccc3O)CC(C(=O)CCCCc(c(c(c1OC)OC)OC)c2)O
• Canonical SMILES: COc1c2CCCCC(=O)C(Cc3cc(c(c2)c(c1OC)OC)c(O)cc3)O
• InChI: InChI=1S/C22H26O6/c1-26-20-14-6-4-5-7-18(24)19(25)11-13-8-9-17(23)15(10-13)16(12-14)21(27-2)22(20)28-3/h8-10,12,19,23,25H,4-7,11H2,1-3H3
• InChIKey: IFQDEGDKLBEYHN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 56222-03-8

理论计算性质

• Acid pKa: 9.004809
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5794337
• LogD (pH = 7.4): 3.5689793
• Log P: 3.5795686
• 摩尔折射率: 105.9835 cm^3
• 极化性: 42.208485 Å^3
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder