methyl 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 119750
• 分子式: C15H16O6
• 平均质量: 292.28394
• 单一同位素质量: 292.09468823
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C15H16O6/c1-8-9-5-6-11(18-2)14(20-4)13(9)21-15(17)10(8)7-12(16)19-3/h5-6H,7H2,1-4H3
• InChIKey: SWINBGOFHMHMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetate
• 别名: methyl 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

登记号

• PubChem SID: 162108223
• PubChem CID: 16394684

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4331832
• LogD (pH = 7.4): 1.4331832
• Log P: 1.4331832
• 摩尔折射率: 74.1496 cm^3
• 极化性: 28.933336 Å^3
• 极化表面积: 71.06 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