[2-(acetyloxy)-3-[(acetyloxy)methyl]-5-methylphenyl]methyl acetate

• ChemBase编号: 80303
• 分子式: C15H18O6
• 平均质量: 294.29982
• 单一同位素质量: 294.1103383
• SMILES: O(c1c(cc(cc1COC(=O)C)C)COC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)Oc1c(COC(=O)C)cc(cc1COC(=O)C)C
• InChI: InChI=1S/C15H18O6/c1-9-5-13(7-19-10(2)16)15(21-12(4)18)14(6-9)8-20-11(3)17/h5-6H,7-8H2,1-4H3
• InChIKey: KENUNSLRJHUUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(acetyloxy)-3-[(acetyloxy)methyl]-5-methylphenyl]methyl acetate
• IUPAC传统名: [2-(acetyloxy)-3-[(acetyloxy)methyl]-5-methylphenyl]methyl acetate
• 别名: 2-(acetyloxy)-3-[(acetyloxy)methyl]-5-methylbenzyl acetate

登记号

• MDL号: MFCD01250387
• PubChem SID: 162067423
• PubChem CID: 2775997

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4414794
• LogD (pH = 7.4): 1.4414794
• Log P: 1.4414794
• 摩尔折射率: 74.1664 cm^3
• 极化性: 29.160814 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true