methyl 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetate

• ChemBase编号: 119746
• 分子式: C14H16O6
• 平均质量: 280.27324
• 单一同位素质量: 280.09468823
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)OC)(C)C
• Canonical SMILES: COC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C14H16O6/c1-14(2)6-10(16)13-9(15)4-8(5-11(13)20-14)19-7-12(17)18-3/h4-5,15H,6-7H2,1-3H3
• InChIKey: MYRWTWSZAVVDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetate
• IUPAC传统名: methyl 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetate
• 别名: methyl 2-((5-hydroxy-2,2-dimethyl-4-oxochroman-7-yl)oxy)acetate

登记号

• PubChem SID: 162108222
• PubChem CID: 16394680

理论计算性质

• Acid pKa: 9.87491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8213382
• LogD (pH = 7.4): 1.8199154
• Log P: 1.8213563
• 摩尔折射率: 69.4191 cm^3
• 极化性: 27.20432 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4
• 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