3-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoic acid

• ChemBase编号: 183179
• 分子式: C19H16O11
• 平均质量: 420.32374
• 单一同位素质量: 420.06926133
• SMILES: c1(c(c(c(c(c1C)OC(=O)c1c(c(c(cc1C)OC)C(=O)O)O)O)C=O)O)C(=O)O
• Canonical SMILES: COc1cc(C)c(c(c1C(=O)O)O)C(=O)Oc1c(O)c(C=O)c(c(c1C)C(=O)O)O
• InChI: InChI=1S/C19H16O11/c1-6-4-9(29-3)12(18(26)27)15(23)10(6)19(28)30-16-7(2)11(17(24)25)13(21)8(5-20)14(16)22/h4-5,21-23H,1-3H3,(H,24,25)(H,26,27)
• InChIKey: RNCJCRJLNVRWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoic acid
• IUPAC传统名: 3-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoic acid

登记号

• PubChem SID: 164239089
• PubChem CID: 4316933

理论计算性质

• Acid pKa: 2.2281091
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 0.8021286
• LogD (pH = 7.4): -0.50081086
• Log P: 6.520825
• 摩尔折射率: 101.4456 cm^3
• 极化性: 37.263355 Å^3
• 极化表面积: 187.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Genuine Natural Compounds