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

• ChemBase编号: 188114
• 分子式: C22H22O8
• 平均质量: 414.40528
• 单一同位素质量: 414.13146766
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CC)OC)OC(=O)CC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)CC)cc(c(c2)OC)CC
• InChI: InChI=1S/C22H22O8/c1-5-12-10-13-17(11-16(12)26-4)29-22(25)19(20(13)30-18(23)6-2)14-8-9-15(28-14)21(24)27-7-3/h8-11H,5-7H2,1-4H3
• InChIKey: RZCCEEIBFQEWBJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244024
• PubChem CID: 1774148

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.450114
• LogD (pH = 7.4): 3.450114
• Log P: 3.450114
• 摩尔折射率: 106.8191 cm^3
• 极化性: 40.992313 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