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

• ChemBase编号: 184866
• 分子式: C14H12O7
• 平均质量: 292.24088
• 单一同位素质量: 292.05830272
• SMILES: c1(C(=O)Cc2oc(C(=O)OC)cc2)c(cc(cc1O)O)O
• Canonical SMILES: COC(=O)c1ccc(o1)CC(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C14H12O7/c1-20-14(19)12-3-2-8(21-12)6-11(18)13-9(16)4-7(15)5-10(13)17/h2-5,15-17H,6H2,1H3
• InChIKey: RACMYKZFDHYXCE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240776
• PubChem CID: 746148

理论计算性质

• Acid pKa: 7.9412103
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7367024
• LogD (pH = 7.4): 2.6287224
• Log P: 2.738262
• 摩尔折射率: 71.4191 cm^3
• 极化性: 26.93377 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 5
• 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