[3,4,5-tris(acetyloxy)-6-(4-methylphenoxy)oxan-2-yl]methyl acetate

• ChemBase编号: 188067
• 分子式: C21H26O10
• 平均质量: 438.42514
• 单一同位素质量: 438.15259703
• SMILES: C1(C(C(C(OC1Oc1ccc(cc1)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1OC(Oc2ccc(cc2)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H26O10/c1-11-6-8-16(9-7-11)30-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)17(31-21)10-26-12(2)22/h6-9,17-21H,10H2,1-5H3
• InChIKey: OBNBHYQEYRONSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,4,5-tris(acetyloxy)-6-(4-methylphenoxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [3,4,5-tris(acetyloxy)-6-(4-methylphenoxy)oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164243977
• PubChem CID: 3710658

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6795354
• LogD (pH = 7.4): 1.6795354
• Log P: 1.6795354
• 摩尔折射率: 101.8305 cm^3
• 极化性: 41.78402 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 11
• 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