methyl 5-methyl-4-[({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

• ChemBase编号: 186832
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1cc(oc1C)C(=O)OC)cc3)CCC2
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C20H18O6/c1-11-12(8-18(25-11)20(22)23-2)10-24-13-6-7-15-14-4-3-5-16(14)19(21)26-17(15)9-13/h6-9H,3-5,10H2,1-2H3
• InChIKey: WBQOSXUEHHHPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-4-[({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-methyl-4-[({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

登记号

• PubChem SID: 164242742
• PubChem CID: 1756873

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2892342
• LogD (pH = 7.4): 3.2892342
• Log P: 3.2892342
• 摩尔折射率: 93.6282 cm^3
• 极化性: 35.70583 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 5

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds