[(2R,3S,4R)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate

• ChemBase编号: 178856
• 分子式: C12H16O7
• 平均质量: 272.25124
• 单一同位素质量: 272.08960285
• SMILES: [C@@H]1([C@@H](C=CO[C@H]1COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC=C[C@H]([C@@H]1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12+/m1/s1
• InChIKey: LLPWGHLVUPBSLP-UTUOFQBUSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• 别名: 1,5-Anhydro-2-deoxy-D-arabino-Hex-1-enitol 3,4,6-Triacetate; 3,4,6-Tri-O-acetyl-D-glucal; 3,4,6-Tri-O-acetylglucal; D-Glucal Triacetate; Triacetyl-D-glucal; Tri-O-acetyl-D-glucal

登记号

• CAS号: 2873-29-2
• PubChem SID: 164234766
• PubChem CID: 688303

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31396386
• LogD (pH = 7.4): -0.31396386
• Log P: -0.31396386
• 摩尔折射率: 61.2336 cm^3
• 极化性: 25.050026 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethanol
• 外观: White Solid
• 熔点: 50-52°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T764800

A D-glucal derivative.