[(2R,3S,4R,5R,6S)-4,5-bis(acetyloxy)-3-fluoro-6-methoxyoxan-2-yl]methyl acetate

• ChemBase编号: 174367
• 分子式: C13H19FO8
• 平均质量: 322.2835632
• 单一同位素质量: 322.10639579
• SMILES: O1[C@@H]([C@H]([C@H]([C@H]([C@@H]1COC(=O)C)F)OC(=O)C)OC(=O)C)OC
• Canonical SMILES: CO[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)F
• InChI: InChI=1S/C13H19FO8/c1-6(15)19-5-9-10(14)11(20-7(2)16)12(21-8(3)17)13(18-4)22-9/h9-13H,5H2,1-4H3/t9-,10+,11+,12-,13+/m1/s1
• InChIKey: DMXZHMAFWXQZAQ-SJHCENCUSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-4,5-bis(acetyloxy)-3-fluoro-6-methoxyoxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-4,5-bis(acetyloxy)-3-fluoro-6-methoxyoxan-2-yl]methyl acetate
• 别名: Methyl 4-Deoxy-4-fluoro-α-D-galactopyranoside 2,3,6-Triacetate; Methyl 2,3,6-Tri-O-acetyl-4-deoxy-4-fluoro-α-D-galactopyranoside

登记号

• CAS号: 32934-08-0
• PubChem SID: 164230277
• PubChem CID: 11782234

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07494471
• LogD (pH = 7.4): -0.07494471
• Log P: -0.07494471
• 摩尔折射率: 66.437 cm^3
• 极化性: 27.738138 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• 外观: Pale Yellow Solid
• 熔点: 84-85°C

安全信息

• 保存注意事项: Moisture Sensitive