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

• ChemBase编号: 169539
• 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-IJLUTSLNSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4R)-3,4-bis(acetyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• 别名: 2,6-Anhydro-5-deoxy-D-arabino-hex-5-enitol 1,3,4-Triacetate; 1,2-Dideoxy-D-lyxo-hex-1-enopyranose Triacetate; Galactal Triacetate; 3,4,6-Tri-O-acetyl-D-galactal; D-Galactal Triacetate; Tri-O-acetyl-D-galactal; Triacetyl-D-galactal; Triacetylgalactal; D-Galactal Triacetate (syrup)

登记号

• CAS号: 4098-06-0
• PubChem SID: 162263671
• PubChem CID: 640125

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: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: Refrigerator