3-[(3-carboxy-2-hydroxy-5-methylphenyl)methyl]-2-hydroxy-5-methylbenzoic acid

• ChemBase编号: 188852
• 分子式: C17H16O6
• 平均质量: 316.30534
• 单一同位素质量: 316.09468823
• SMILES: c1(c(c(Cc2c(c(C(=O)O)cc(c2)C)O)cc(c1)C)O)C(=O)O
• Canonical SMILES: Cc1cc(Cc2cc(C)cc(c2O)C(=O)O)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H16O6/c1-8-3-10(14(18)12(5-8)16(20)21)7-11-4-9(2)6-13(15(11)19)17(22)23/h3-6,18-19H,7H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: DWSMPYCNEIBXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-carboxy-2-hydroxy-5-methylphenyl)methyl]-2-hydroxy-5-methylbenzoic acid
• IUPAC传统名: 3-[(3-carboxy-2-hydroxy-5-methylphenyl)methyl]-2-hydroxy-5-methylbenzoic acid

登记号

• PubChem SID: 164244762
• PubChem CID: 904666

理论计算性质

• Acid pKa: 2.4732788
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.22631988
• LogD (pH = 7.4): -1.8920692
• Log P: 5.099918
• 摩尔折射率: 84.3518 cm^3
• 极化性: 31.146524 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds