[(4R,5R)-2,2-dimethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-1,3-dioxolan-4-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 149111
• 分子式: C21H26O8S2
• 平均质量: 470.55634
• 单一同位素质量: 470.10690979
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1[C@H](OC(O1)(C)C)COS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CC1(C)O[C@@H]([C@H](O1)COS(=O)(=O)c1ccc(cc1)C)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m1/s1
• InChIKey: KPFDKWNWYAXRNJ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(4R,5R)-2,2-dimethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-1,3-dioxolan-4-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: [(4R,5R)-2,2-dimethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
• 别名: (+)-2,3-O-异亚丙基-1,4-二-O-甲苯磺酰基-D-苏糖醇; (+)-2,3-O-异亚丙基-D-苏糖醇 1,4-二甲苯磺酸酯; (4R,5R)-4,5-双(甲苯磺酰氧甲基)-2,2-二甲基-1,3-二氧戊环; 2,3-异亚丙基-D-苏糖醇 1,4-二甲苯磺酸酯; 1,4-二-O-甲苯磺酰基-2,3-O-异亚丙基-D-苏糖醇; (+)-1,4-二-O-甲苯磺酰基-2,3-O-异亚丙基-D-苏糖醇; (+)-2,3-O-Isopropylidene-1,4-di-O-tosyl-D-threitol; (+)-2,3-O-Isopropylidene-D-threitol 1,4-ditosylate; (4R,5R)-4,5-Bis(tosyloxymethyl)-2,2-dimethyl-1,3-dioxolane; 2,3-Isopropylidene-D-threitol 1,4-ditosylate; 1,4-Di-O-tosyl-2,3-O-isopropylidene-D-threitol; (+)-1,4-Di-O-tosyl-2,3-O-isopropylidene-D-threitol

登记号

• CAS号: 51064-65-4
• EC号: 256-943-5
• MDL号: MFCD00063235
• Beilstein号: 99611
• PubChem SID: 162243279; 24867467; 24854922
• PubChem CID: 97446

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.361299
• LogD (pH = 7.4): 4.361299
• Log P: 4.361299
• 摩尔折射率: 114.571 cm^3
• 极化性: 46.74479 Å^3
• 极化表面积: 105.2 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

• 熔点: 89-91 °C(lit.); 90-92 °C
• 比旋光度: [α]20/D +12.1°, c = 8.8 in chloroform; [α]20/D +12.5±0.5°, c = 8.8% in chloroform

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (HPLC); 97%
• 级别: purum
• Empirical Formula (Hill Notation): C21H26O8S2

详细说明

Sigma Aldrich - 248223

包装
5 g in glass bottle

Sigma Aldrich - 43875

Other Notes
外消旋酒石酸手性结构单元1；是各种手性双膦、亚砜和胂的前体2；合成手性增环的环戊二烯3