[(2R,3S,4R,5R)-4,5,6-tris(acetyloxy)-3-fluorooxan-2-yl]methyl acetate

• ChemBase编号: 178192
• 分子式: C14H19FO9
• 平均质量: 350.2936632
• 单一同位素质量: 350.10131041
• SMILES: [C@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)F
• Canonical SMILES: CC(=O)OC[C@@H]1OC(OC(=O)C)[C@H]([C@H]([C@H]1F)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H19FO9/c1-6(16)20-5-10-11(15)12(21-7(2)17)13(22-8(3)18)14(24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12+,13-,14?/m1/s1
• InChIKey: DPGJKBANJUBLLX-RRYROLNDSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R)-4,5,6-tris(acetyloxy)-3-fluorooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R)-4,5,6-tris(acetyloxy)-3-fluorooxan-2-yl]methyl acetate
• 别名: GlcNAc1-b-4GlcNAc1-b-4GlcNAc1-b-4GlcNAc; N,N',N'',N'''-Tetraacetylchitotetraose

登记号

• CAS号: 2706-65-2
• PubChem SID: 164234102
• PubChem CID: 11602731

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2769458
• LogD (pH = 7.4): -0.2769458
• Log P: -0.2769458
• 摩尔折射率: 70.8373 cm^3
• 极化性: 29.726597 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: >200°C dec.

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Store in freezer

详细说明

Toronto Research Chemicals - T276500

Prepared by acetolysis of chitin. Studies have shown this compound to have anti tumor effects.

参考文献

• Barker, S.A., et al.: J. Chem. Soc., 2218 (1958)
• Suzuki, K., et al.: Carbohydrate Research, 151, 403 (1986)