methyl 5-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

• ChemBase编号: 186466
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1oc(C(=O)OC)cc1)CCCC3
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H20O6/c1-12-17(25-11-13-7-9-18(26-13)21(23)24-2)10-8-15-14-5-3-4-6-16(14)20(22)27-19(12)15/h7-10H,3-6,11H2,1-2H3
• InChIKey: OPMUAAHYYIZPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

登记号

• PubChem SID: 164242376
• PubChem CID: 1321230

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.967664
• LogD (pH = 7.4): 3.967664
• Log P: 3.967664
• 摩尔折射率: 97.9982 cm^3
• 极化性: 37.54073 Å^3
• 极化表面积: 74.97 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