8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase编号: 189638
• 分子式: C17H12O6
• 平均质量: 312.27358
• 单一同位素质量: 312.0633881
• SMILES: c12c(c(OC(=O)c3occc3)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C(=O)C)c(cc2)OC(=O)c1ccco1
• InChI: InChI=1S/C17H12O6/c1-9-8-14(19)23-16-11(9)5-6-12(15(16)10(2)18)22-17(20)13-4-3-7-21-13/h3-8H,1-2H3
• InChIKey: WDPZMZYVQGRDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC传统名: 8-acetyl-4-methyl-2-oxochromen-7-yl furan-2-carboxylate

登记号

• PubChem SID: 164245548
• PubChem CID: 720572

理论计算性质

• Acid pKa: 14.754243
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.362084
• LogD (pH = 7.4): 2.3620837
• Log P: 2.362084
• 摩尔折射率: 80.4272 cm^3
• 极化性: 30.374063 Å^3
• 极化表面积: 82.81 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