2-[12-(6-carboxy-2,3,4-trihydroxyphenyl)-6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl]-3,4,5-trihydroxybenzoic acid

• ChemBase编号: 127515
• 分子式: C28H14O18
• 平均质量: 638.39996
• 单一同位素质量: 638.01801361
• SMILES: Oc1c2c3c4c(c(=O)o2)c(c(c(c4oc(=O)c3c(c1O)c1c(O)c(O)c(cc1C(=O)O)O)O)O)c1c(C(=O)O)cc(O)c(O)c1O
• Canonical SMILES: Oc1c(O)c2oc(=O)c3c4c2c(c1c1c(cc(c(c1O)O)O)C(=O)O)c(=O)oc4c(c(c3c1c(cc(c(c1O)O)O)C(=O)O)O)O
• InChI: InChI=1S/C28H14O18/c29-5-1-3(25(39)40)7(17(33)15(5)31)9-13-11-12-14(28(44)46-23(11)21(37)19(9)35)10(20(36)22(38)24(12)45-27(13)43)8-4(26(41)42)2-6(30)16(32)18(8)34/h1-2,29-38H,(H,39,40)(H,41,42)
• InChIKey: ZASJRRFAYSNSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[12-(6-carboxy-2,3,4-trihydroxyphenyl)-6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl]-3,4,5-trihydroxybenzoic acid
• IUPAC传统名: gallagic acid
• 别名: Gallagic acid

登记号

• CAS号: 65995-62-2
• PubChem SID: 162221834
• PubChem CID: 14754405
• 维基百科标题: Gallagic_acid

理论计算性质

• Acid pKa: 3.1574209
• 质子受体: 16
• 质子供体: 12
• LogD (pH = 5.5): -1.4155056
• LogD (pH = 7.4): -6.762281
• Log P: 3.104147
• 摩尔折射率: 147.2778 cm^3
• 极化性: 57.923286 Å^3
• 极化表面积: 329.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false