ethyl 5-[4-(benzoyloxy)-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl]furan-2-carboxylate

• ChemBase编号: 182803
• 分子式: C26H22O8
• 平均质量: 462.44808
• 单一同位素质量: 462.13146766
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CC)OC)OC(=O)c1ccccc1)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)c1ccccc1)cc(c(c2)OC)CC
• InChI: InChI=1S/C26H22O8/c1-4-15-13-17-21(14-20(15)30-3)33-26(29)22(18-11-12-19(32-18)25(28)31-5-2)23(17)34-24(27)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3
• InChIKey: VPKMBPDUFOOLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[4-(benzoyloxy)-6-ethyl-7-methoxy-2-oxo-2H-chromen-3-yl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[4-(benzoyloxy)-6-ethyl-7-methoxy-2-oxochromen-3-yl]furan-2-carboxylate

登记号

• PubChem SID: 164238713
• PubChem CID: 1753970

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.803753
• LogD (pH = 7.4): 4.803753
• Log P: 4.803753
• 摩尔折射率: 122.8627 cm^3
• 极化性: 46.83148 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 9
• 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