5-({[3-(2-carboxyethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylic acid

• ChemBase编号: 222972
• 分子式: C20H18O8
• 平均质量: 386.35212
• 单一同位素质量: 386.10016754
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1oc(C(=O)O)cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H18O8/c1-10-13-4-7-15(26-9-12-3-6-16(27-12)19(23)24)11(2)18(13)28-20(25)14(10)5-8-17(21)22/h3-4,6-7H,5,8-9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: QLEFVQLQRLHURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(2-carboxyethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylic acid
• IUPAC传统名: 5-({[3-(2-carboxyethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}methyl)furan-2-carboxylic acid

登记号

• PubChem SID: 164278882
• PubChem CID: 45490613

理论计算性质

• Acid pKa: 3.0307531
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2990389
• LogD (pH = 7.4): -3.9581537
• Log P: 2.7652543
• 摩尔折射率: 96.6967 cm^3
• 极化性: 36.798244 Å^3
• 极化表面积: 123.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds