2-(2-{[2-(carboxymethyl)-4,5-dimethoxyphenyl]methyl}-4,5-dimethoxyphenyl)acetic acid

• ChemBase编号: 182313
• 分子式: C21H24O8
• 平均质量: 404.41046
• 单一同位素质量: 404.14711773
• SMILES: c1(c(cc(c(c1)OC)OC)CC(=O)O)Cc1c(cc(c(c1)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc(Cc2cc(OC)c(cc2CC(=O)O)OC)c(cc1OC)CC(=O)O
• InChI: InChI=1S/C21H24O8/c1-26-16-6-12(14(10-20(22)23)8-18(16)28-3)5-13-7-17(27-2)19(29-4)9-15(13)11-21(24)25/h6-9H,5,10-11H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: AHTLWEDDKQKDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(carboxymethyl)-4,5-dimethoxyphenyl]methyl}-4,5-dimethoxyphenyl)acetic acid
• IUPAC传统名: (2-{[2-(carboxymethyl)-4,5-dimethoxyphenyl]methyl}-4,5-dimethoxyphenyl)acetic acid

登记号

• PubChem SID: 164238223
• PubChem CID: 1351159

理论计算性质

• Acid pKa: 3.2104874
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.149025
• LogD (pH = 7.4): -3.9767888
• Log P: 2.7098513
• 摩尔折射率: 104.2632 cm^3
• 极化性: 40.23043 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds