methyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

• ChemBase编号: 211543
• 分子式: C19H20O6
• 平均质量: 344.3585
• 单一同位素质量: 344.12598836
• SMILES: c12c(c(oc1CC(CC2=O)c1cc(c(cc1)OC)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)c1oc2c(c1C)C(=O)CC(C2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H20O6/c1-10-17-13(20)7-12(9-16(17)25-18(10)19(21)24-4)11-5-6-14(22-2)15(8-11)23-3/h5-6,8,12H,7,9H2,1-4H3
• InChIKey: PXNXKTMSQOWERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
• IUPAC传统名: methyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

登记号

• PubChem SID: 164267453
• PubChem CID: 3165034

理论计算性质

• Acid pKa: 15.2382
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7278438
• LogD (pH = 7.4): 2.7278438
• Log P: 2.7278438
• 摩尔折射率: 91.3856 cm^3
• 极化性: 34.761112 Å^3
• 极化表面积: 74.97 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: Derivatives & analogs of Natural Compounds