methyl 2-[4,8-dimethyl-2-oxo-7-(2-oxopropoxy)-2H-chromen-3-yl]acetate

• ChemBase编号: 194910
• 分子式: C17H18O6
• 平均质量: 318.32122
• 单一同位素质量: 318.1103383
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)C
• InChI: InChI=1S/C17H18O6/c1-9(18)8-22-14-6-5-12-10(2)13(7-15(19)21-4)17(20)23-16(12)11(14)3/h5-6H,7-8H2,1-4H3
• InChIKey: TZOIQTSKYTZPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4,8-dimethyl-2-oxo-7-(2-oxopropoxy)-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-[4,8-dimethyl-2-oxo-7-(2-oxopropoxy)chromen-3-yl]acetate

登记号

• PubChem SID: 164250820
• PubChem CID: 906996

理论计算性质

• Acid pKa: 18.274912
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9118847
• LogD (pH = 7.4): 1.9118847
• Log P: 1.9118847
• 摩尔折射率: 82.3633 cm^3
• 极化性: 31.923943 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 6
• 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