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

• ChemBase编号: 59576
• 分子式: C13H12O6
• 平均质量: 264.23078
• 单一同位素质量: 264.0633881
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C13H12O6/c1-6-8(5-11(16)18-2)13(17)19-10-4-7(14)3-9(15)12(6)10/h3-4,14-15H,5H2,1-2H3
• InChIKey: MLXZZQOKSOVMSF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08741832
• PubChem SID: 162064339
• PubChem CID: 16394691

理论计算性质

• Acid pKa: 7.397505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.135965
• LogD (pH = 7.4): 0.8326321
• Log P: 1.141395
• 摩尔折射率: 65.185 cm^3
• 极化性: 25.141945 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds