(6S,7S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 160682
• 分子式: C16H20O7S
• 平均质量: 356.3908
• 单一同位素质量: 356.09297398
• SMILES: C12[C@@H]([C@H](C3OC1CO3)OS(=O)(=O)c1ccc(cc1)C)OC(O2)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O[C@H]1C2OCC(O2)C2[C@@H]1OC(O2)(C)C
• InChI: InChI=1S/C16H20O7S/c1-9-4-6-10(7-5-9)24(17,18)23-14-13-12(21-16(2,3)22-13)11-8-19-15(14)20-11/h4-7,11-15H,8H2,1-3H3/t11?,12?,13-,14-,15?/m0/s1
• InChIKey: ZRGAFSDLQODLRO-SNCKBNSDSA-N

名称和登记号

名称

• IUPAC标准名: (6S,7S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: (6S,7S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl 4-methylbenzenesulfonate
• 别名: 1,6-Anhydro-3,4-O-(1-methylethylidene)-β-D-galactopyranose 4-Methylbenzenesulfonate; 1,6-Anhydro-3,4-O-isopropylindene-2-tosyl-β-D-galactose; 1,6-Anhydro-3,4-O-isopropylidene-2-tosyl-β-D-galactopyranose

登记号

• CAS号: 81028-98-0
• PubChem SID: 162254817
• PubChem CID: 46783511

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4957006
• LogD (pH = 7.4): 2.4957006
• Log P: 2.4957006
• 摩尔折射率: 82.563 cm^3
• 极化性: 34.216938 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 117-118°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A648600

1,6-Anhydro-3,4-O-isopropylidene-2-tosyl-β-D-galactopyranose is used in the HPLC detection and evaluation of chiral compounds with a laser-based chiroptical detector.

参考文献

• Reitsma, B., et al.: J. Chromatogr., 362, 353 (1986)
• Lloyd, D., et al.: Anal. Chem., 61, 1238 (1986)