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

• ChemBase编号: 222751
• 分子式: C19H16O8
• 平均质量: 372.32554
• 单一同位素质量: 372.08451747
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1oc(C(=O)O)cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H16O8/c1-9-12-4-6-14(25-8-11-3-5-15(26-11)18(22)23)10(2)17(12)27-19(24)13(9)7-16(20)21/h3-6H,7-8H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: OINYHEPGNVYICE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278661
• PubChem CID: 45490448

理论计算性质

• Acid pKa: 2.9927547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9230187
• LogD (pH = 7.4): -4.478041
• Log P: 2.3206856
• 摩尔折射率: 92.0957 cm^3
• 极化性: 34.97511 Å^3
• 极化表面积: 123.27 Å^2
• 可自由旋转的化学键: 6
• 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