ethyl 5-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]furan-3-carboxylate

• ChemBase编号: 208632
• 分子式: C16H16O6
• 平均质量: 304.29464
• 单一同位素质量: 304.09468823
• SMILES: c1(cc(CC(=O)c2c(cc(cc2C)O)O)oc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(c1)CC(=O)c1c(C)cc(cc1O)O
• InChI: InChI=1S/C16H16O6/c1-3-21-16(20)10-5-12(22-8-10)7-14(19)15-9(2)4-11(17)6-13(15)18/h4-6,8,17-18H,3,7H2,1-2H3
• InChIKey: FOVAVVATCLFZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]furan-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]furan-3-carboxylate

登记号

• PubChem SID: 164264542
• PubChem CID: 854959

理论计算性质

• Acid pKa: 7.9814763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.340634
• LogD (pH = 7.4): 3.2416008
• Log P: 3.3420556
• 摩尔折射率: 79.3505 cm^3
• 极化性: 29.841805 Å^3
• 极化表面积: 96.97 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