15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-7-(2-oxopropyl)-2,9-dioxatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

• ChemBase编号: 215436
• 分子式: C20H16O9
• 平均质量: 400.33564
• 单一同位素质量: 400.07943209
• SMILES: c12c(Oc3c(C(=O)O2)c(cc(c3C=O)O)C)c(c(c(c1CC(=O)C)O)C(=O)O)C
• Canonical SMILES: O=Cc1c(O)cc(c2c1Oc1c(OC2=O)c(CC(=O)C)c(c(c1C)C(=O)O)O)C
• InChI: InChI=1S/C20H16O9/c1-7-4-12(23)11(6-21)17-13(7)20(27)29-18-10(5-8(2)22)15(24)14(19(25)26)9(3)16(18)28-17/h4,6,23-24H,5H2,1-3H3,(H,25,26)
• InChIKey: IKCSHXHYFYMCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-7-(2-oxopropyl)-2,9-dioxatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
• IUPAC传统名: 15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-7-(2-oxopropyl)-2,9-dioxatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

登记号

• PubChem SID: 164271346
• PubChem CID: 7097271

理论计算性质

• Acid pKa: 2.5726717
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1805784
• LogD (pH = 7.4): 0.14063743
• Log P: 4.0188937
• 摩尔折射率: 100.7868 cm^3
• 极化性: 37.245834 Å^3
• 极化表面积: 147.43 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: Genuine Natural Compounds