methyl 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 119759
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C14H14O5/c1-7-4-10(15)13-8(2)9(6-12(16)18-3)14(17)19-11(13)5-7/h4-5,15H,6H2,1-3H3
• InChIKey: LTALDERGPAZTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetate
• 别名: methyl 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate

登记号

• PubChem SID: 162108169
• PubChem CID: 5428525

理论计算性质

• Acid pKa: 7.66012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9554076
• LogD (pH = 7.4): 1.769753
• Log P: 1.9583818
• 摩尔折射率: 68.2453 cm^3
• 极化性: 26.243336 Å^3
• 极化表面积: 72.83 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