methyl 5-methyl-4-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

• ChemBase编号: 187818
• 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)OCc1cc(oc1C)C(=O)OC)CCC3
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C21H20O6/c1-11-17(25-10-13-9-18(21(23)24-3)26-12(13)2)8-7-15-14-5-4-6-16(14)20(22)27-19(11)15/h7-9H,4-6,10H2,1-3H3
• InChIKey: SMBGZJICYBPXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-4-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-methyl-4-[({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

登记号

• PubChem SID: 164243728
• PubChem CID: 1312880

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8026557
• LogD (pH = 7.4): 3.8026557
• Log P: 3.8026557
• 摩尔折射率: 98.6694 cm^3
• 极化性: 37.46649 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: Rare Derivatives of Natural Compounds