ethyl 5-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate

• ChemBase编号: 183925
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: c1(c(c2c(o1)ccc(CC(=O)c1c(cc(cc1C)O)O)c2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)cc(cc2)CC(=O)c1c(C)cc(cc1O)O
• InChI: InChI=1S/C21H20O6/c1-4-26-21(25)20-12(3)15-8-13(5-6-18(15)27-20)9-16(23)19-11(2)7-14(22)10-17(19)24/h5-8,10,22,24H,4,9H2,1-3H3
• InChIKey: YJBHUOSIHCILHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate
• IUPAC传统名: ethyl 5-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate

登记号

• PubChem SID: 164239835
• PubChem CID: 1548049

理论计算性质

• Acid pKa: 7.9963164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.872981
• LogD (pH = 7.4): 4.7770076
• Log P: 4.874355
• 摩尔折射率: 100.7194 cm^3
• 极化性: 39.049046 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