2-(6-carboxy-2,3,4-trihydroxyphenyl)-6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid

• ChemBase编号: 129377
• 分子式: C21H14O15
• 平均质量: 506.32686
• 单一同位素质量: 506.03326975
• SMILES: Oc1c(c(c(Oc2cc(cc(O)c2O)C(=O)O)c(O)c1O)C(=O)O)c1c(cc(O)c(O)c1O)C(=O)O
• Canonical SMILES: Oc1c(Oc2cc(cc(c2O)O)C(=O)O)c(C(=O)O)c(c(c1O)O)c1c(cc(c(c1O)O)O)C(=O)O
• InChI: InChI=1S/C21H14O15/c22-6-1-4(19(30)31)2-8(12(6)24)36-18-11(21(34)35)10(15(27)16(28)17(18)29)9-5(20(32)33)3-7(23)13(25)14(9)26/h1-3,22-29H,(H,30,31)(H,32,33)(H,34,35)
• InChIKey: IGSQOFHPQLBLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-carboxy-2,3,4-trihydroxyphenyl)-6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid
• IUPAC传统名: 2-(6-carboxy-2,3,4-trihydroxyphenyl)-6-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid
• 别名: Sanguisorbic acid

登记号

• PubChem SID: 162223671
• PubChem CID: 71308268
• Chemspider ID: 28190826
• 维基百科标题: Sanguisorbic_acid

理论计算性质

• Acid pKa: 2.8211322
• 质子受体: 14
• 质子供体: 11
• LogD (pH = 5.5): -4.3922367
• LogD (pH = 7.4): -8.867065
• Log P: 1.6649845
• 摩尔折射率: 115.0508 cm^3
• 极化性: 43.923325 Å^3
• 极化表面积: 282.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false