ethyl 5-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase编号: 183743
• 分子式: C16H12O7
• 平均质量: 316.26228
• 单一同位素质量: 316.05830272
• SMILES: c1(c(=O)c2c(oc1)cc(cc2O)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C16H12O7/c1-2-21-16(20)12-4-3-11(23-12)9-7-22-13-6-8(17)5-10(18)14(13)15(9)19/h3-7,17-18H,2H2,1H3
• InChIKey: SEIGKBPYCQBCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-(5,7-dihydroxy-4-oxochromen-3-yl)furan-2-carboxylate

登记号

• PubChem SID: 164239653
• PubChem CID: 5391391

理论计算性质

• Acid pKa: 6.572173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6859257
• LogD (pH = 7.4): 1.8483683
• Log P: 2.7209704
• 摩尔折射率: 78.7443 cm^3
• 极化性: 29.750652 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 4
• 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