7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-3-yl acetate

• ChemBase编号: 180686
• 分子式: C23H18O11
• 平均质量: 470.38242
• 单一同位素质量: 470.0849114
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)OC(=O)C)O)c1cc(c(OC(=O)C)cc1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(O)c2c(c1)oc(c(c2=O)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H18O11/c1-10(24)30-15-8-16(28)20-19(9-15)34-22(23(21(20)29)33-13(4)27)14-5-6-17(31-11(2)25)18(7-14)32-12(3)26/h5-9,28H,1-4H3
• InChIKey: RCPLKIFASQXUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-3-yl acetate
• IUPAC传统名: 7-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-5-hydroxy-4-oxochromen-3-yl acetate

登记号

• PubChem SID: 164236596
• PubChem CID: 5356590

理论计算性质

• Acid pKa: 7.896163
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7978787
• LogD (pH = 7.4): 1.680531
• Log P: 1.7996047
• 摩尔折射率: 113.4682 cm^3
• 极化性: 43.82483 Å^3
• 极化表面积: 151.73 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 Genuine Natural Compounds