methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate

• ChemBase编号: 183229
• 分子式: C15H14O6
• 平均质量: 290.26806
• 单一同位素质量: 290.07903817
• SMILES: c1(oc(c(c1)CC(=O)c1c(cc(cc1)O)O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)CC(=O)c1ccc(cc1O)O)C
• InChI: InChI=1S/C15H14O6/c1-8-9(6-14(21-8)15(19)20-2)5-12(17)11-4-3-10(16)7-13(11)18/h3-4,6-7,16,18H,5H2,1-2H3
• InChIKey: BQEVMKGLERGRSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate
• IUPAC传统名: methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate

登记号

• PubChem SID: 164239139
• PubChem CID: 586512

理论计算性质

• Acid pKa: 7.8564496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.669493
• LogD (pH = 7.4): 2.5418646
• Log P: 2.6713874
• 摩尔折射率: 74.7104 cm^3
• 极化性: 28.017265 Å^3
• 极化表面积: 96.97 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