ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]furan-2-carboxylate

• ChemBase编号: 181152
• 分子式: C15H14O7
• 平均质量: 306.26746
• 单一同位素质量: 306.07395279
• SMILES: c1(C(=O)Cc2oc(C(=O)OCC)cc2)c(cc(cc1O)O)O
• Canonical SMILES: CCOC(=O)c1ccc(o1)CC(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C15H14O7/c1-2-21-15(20)13-4-3-9(22-13)7-12(19)14-10(17)5-8(16)6-11(14)18/h3-6,16-18H,2,7H2,1H3
• InChIKey: QOHKWIVDBHXSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]furan-2-carboxylate

登记号

• PubChem SID: 164237062
• PubChem CID: 854592

理论计算性质

• Acid pKa: 7.9410367
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0935097
• LogD (pH = 7.4): 2.9854898
• Log P: 3.09507
• 摩尔折射率: 76.1677 cm^3
• 极化性: 28.753834 Å^3
• 极化表面积: 117.2 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: Rare Derivatives of Natural Compounds