2-(acetyloxy)-5-formyl-3-methoxyphenyl acetate

• ChemBase编号: 82122
• 分子式: C12H12O6
• 平均质量: 252.22008
• 单一同位素质量: 252.0633881
• SMILES: O(c1c(cc(cc1OC)C=O)OC(=O)C)C(=O)C
• Canonical SMILES: COc1cc(C=O)cc(c1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H12O6/c1-7(14)17-11-5-9(6-13)4-10(16-3)12(11)18-8(2)15/h4-6H,1-3H3
• InChIKey: IPTDMULUNWUWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetyloxy)-5-formyl-3-methoxyphenyl acetate
• IUPAC传统名: 2-(acetyloxy)-5-formyl-3-methoxyphenyl acetate
• 别名: 2-(acetyloxy)-4-formyl-6-methoxyphenyl acetate

登记号

• MDL号: MFCD01313752
• PubChem SID: 162069241
• PubChem CID: 2778115

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74259883
• LogD (pH = 7.4): 0.74259883
• Log P: 0.74259883
• 摩尔折射率: 61.37 cm^3
• 极化性: 23.717611 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true