[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol

• ChemBase编号: 110444
• 分子式: C12H20O6
• 平均质量: 260.2836
• 单一同位素质量: 260.12598836
• SMILES: CC1(C)O[C@H]2O[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
• Canonical SMILES: OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C12H20O6/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10,13H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
• InChIKey: POORJMIIHXHXAV-SOYHJAILSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methanol; [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-8-yl]methanol
• IUPAC传统名: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methanol; [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-8-yl]methanol
• 别名: 二丙酮-D-半乳糖; 1,2:3,4-二-O-异亚丙基-D-吡喃半乳糖; 双丙酮半乳糖; Diacetone-D-galactose; 1,2:3,4-Di-O-isopropylidene-D-galactopyranose; 1,2:3,4-Di-O-isopropylidene-α-D-galactopyranose; 1,2,3,4-DI-O-ISOPROPYLIDENEGALACTOPYRANOSE

登记号

• CAS号: 4064-06-6
• EC号: 223-771-7
• MDL号: MFCD00063225
• Beilstein号: 1345410
• PubChem SID: 162096016; 24893392; 24863645
• PubChem CID: 2723629

理论计算性质

• Acid pKa: 14.582551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47231
• LogD (pH = 7.4): 0.47230998
• Log P: 0.47231
• 摩尔折射率: 60.3374 cm^3
• 极化性: 24.877773 Å^3
• 极化表面积: 66.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 117 °C/0.015 mmHg(lit.)
• 密度: 1.143; 1.143 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.466(lit.)
• 比旋光度: [α]20/D -59±1°, c = 3% in chloroform; [α]25/D -59°, c = 3 in chloroform

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (sum of enantiomers, GC); 97%
• 级别: purum
• Empirical Formula (Hill Notation): C12H20O6
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 05215045

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D126306

包装
5, 25 g in poly bottle

Sigma Aldrich - 38406

Other Notes
手性结构单元1,2,3