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

• ChemBase编号: 213555
• 分子式: C15H14O5
• 平均质量: 274.26866
• 单一同位素质量: 274.08412355
• SMILES: c12c(c(oc1CC(c1occc1)CC2=O)C(=O)OC)C
• Canonical SMILES: COC(=O)c1oc2c(c1C)C(=O)CC(C2)c1ccco1
• InChI: InChI=1S/C15H14O5/c1-8-13-10(16)6-9(11-4-3-5-19-11)7-12(13)20-14(8)15(17)18-2/h3-5,9H,6-7H2,1-2H3
• InChIKey: OGVJTLPAJJNFEE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269465
• PubChem CID: 4868451

理论计算性质

• Acid pKa: 13.707455
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0254793
• LogD (pH = 7.4): 2.025479
• Log P: 2.0254793
• 摩尔折射率: 70.9271 cm^3
• 极化性: 26.619568 Å^3
• 极化表面积: 69.65 Å^2
• 可自由旋转的化学键: 3
• 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