methyl 2-{4-methyl-2-oxo-7-[(2-oxocyclohexyl)oxy]-2H-chromen-3-yl}acetate

• ChemBase编号: 194889
• 分子式: C19H20O6
• 平均质量: 344.3585
• 单一同位素质量: 344.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC1C(=O)CCCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC1CCCCC1=O
• InChI: InChI=1S/C19H20O6/c1-11-13-8-7-12(24-16-6-4-3-5-15(16)20)9-17(13)25-19(22)14(11)10-18(21)23-2/h7-9,16H,3-6,10H2,1-2H3
• InChIKey: JCVYJCPYWIJUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-methyl-2-oxo-7-[(2-oxocyclohexyl)oxy]-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{4-methyl-2-oxo-7-[(2-oxocyclohexyl)oxy]chromen-3-yl}acetate

登记号

• PubChem SID: 164250799
• PubChem CID: 2945796

理论计算性质

• Acid pKa: 19.12561
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7265599
• LogD (pH = 7.4): 2.7265599
• Log P: 2.7265599
• 摩尔折射率: 89.1647 cm^3
• 极化性: 34.944008 Å^3
• 极化表面积: 78.9 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