3-{[3-carboxy-2-hydroxy-5-(propan-2-yl)phenyl]methyl}-2-hydroxy-5-(propan-2-yl)benzoic acid

• ChemBase编号: 188586
• 分子式: C21H24O6
• 平均质量: 372.41166
• 单一同位素质量: 372.15728849
• SMILES: c1(c(c(Cc2c(c(cc(c2)C(C)C)C(=O)O)O)cc(c1)C(C)C)O)C(=O)O
• Canonical SMILES: CC(c1cc(Cc2cc(cc(c2O)C(=O)O)C(C)C)c(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C21H24O6/c1-10(2)12-5-14(18(22)16(8-12)20(24)25)7-15-6-13(11(3)4)9-17(19(15)23)21(26)27/h5-6,8-11,22-23H,7H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: UWDQPXHDHDVEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-carboxy-2-hydroxy-5-(propan-2-yl)phenyl]methyl}-2-hydroxy-5-(propan-2-yl)benzoic acid
• IUPAC传统名: 3-[(3-carboxy-2-hydroxy-5-isopropylphenyl)methyl]-2-hydroxy-5-isopropylbenzoic acid

登记号

• PubChem SID: 164244496
• PubChem CID: 1781244

理论计算性质

• Acid pKa: 2.4623175
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.2179838
• LogD (pH = 7.4): -0.43049926
• Log P: 6.563093
• 摩尔折射率: 102.651 cm^3
• 极化性: 38.471428 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 6
• 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