8,13,14-trimethyl-4-(2,3,4-trimethoxyphenyl)-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,13-tetraene-6,12-dione

• ChemBase编号: 220693
• 分子式: C24H24O7
• 平均质量: 424.44316
• 单一同位素质量: 424.15220311
• SMILES: c12c3c(C(=O)CC(O3)c3c(c(c(cc3)OC)OC)OC)c(cc2oc(=O)c(c1C)C)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C24H24O7/c1-11-9-18-20(12(2)13(3)24(26)31-18)23-19(11)15(25)10-17(30-23)14-7-8-16(27-4)22(29-6)21(14)28-5/h7-9,17H,10H2,1-6H3
• InChIKey: KBDSPVXWTFCPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8,13,14-trimethyl-4-(2,3,4-trimethoxyphenyl)-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione
• IUPAC传统名: 8,13,14-trimethyl-4-(2,3,4-trimethoxyphenyl)-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione

登记号

• PubChem SID: 164276603
• PubChem CID: 42648645

理论计算性质

• Acid pKa: 14.173351
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6412704
• LogD (pH = 7.4): 3.6412704
• Log P: 3.6412704
• 摩尔折射率: 113.9076 cm^3
• 极化性: 43.848114 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 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