ethyl 5-hydroxy-6,8-bis(oxiran-2-ylmethyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 79539
• 分子式: C18H18O7
• 平均质量: 346.33132
• 单一同位素质量: 346.10525292
• SMILES: o1c2c(cc(c(c2c(=O)cc1C(=O)OCC)O)CC1OC1)CC1OC1
• Canonical SMILES: CCOC(=O)c1cc(=O)c2c(o1)c(CC1CO1)cc(c2O)CC1CO1
• InChI: InChI=1S/C18H18O7/c1-2-22-18(21)14-6-13(19)15-16(20)9(4-11-7-23-11)3-10(17(15)25-14)5-12-8-24-12/h3,6,11-12,20H,2,4-5,7-8H2,1H3
• InChIKey: XWPORILQNZQHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-6,8-bis(oxiran-2-ylmethyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-6,8-bis(oxiran-2-ylmethyl)-4-oxochromene-2-carboxylate
• 别名: ethyl 5-hydroxy-6,8-di(oxiran-2-ylmethyl)-4-oxo-4H-chromene-2-carboxylate

登记号

• MDL号: MFCD00100391
• PubChem SID: 162044302
• PubChem CID: 2775193

理论计算性质

• Acid pKa: 9.002006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4848018
• LogD (pH = 7.4): 2.4743047
• Log P: 2.4849372
• 摩尔折射率: 88.1386 cm^3
• 极化性: 33.442944 Å^3
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true