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

• ChemBase编号: 187304
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1cc(oc1C)C(=O)OC)cc3)CCCC2
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C21H20O6/c1-12-13(9-19(26-12)21(23)24-2)11-25-14-7-8-16-15-5-3-4-6-17(15)20(22)27-18(16)10-14/h7-10H,3-6,11H2,1-2H3
• InChIKey: WGJSDWVUWYUCAL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243214
• PubChem CID: 1312921

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.733803
• LogD (pH = 7.4): 3.733803
• Log P: 3.733803
• 摩尔折射率: 98.2292 cm^3
• 极化性: 37.53911 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