(1S,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

• ChemBase编号: 171894
• 分子式: C9H12O6
• 平均质量: 216.18798
• 单一同位素质量: 216.0633881
• SMILES: O1[C@H]2[C@@H]([C@@H]3[C@H]1OC(O3)(C)C)OC(=O)[C@@H]2O
• Canonical SMILES: O[C@H]1C(=O)O[C@H]2[C@@H]1O[C@H]1[C@@H]2OC(O1)(C)C
• InChI: InChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3/t3-,4-,5+,6-,8-/m1/s1
• InChIKey: BDBGJSXZKMTMGP-QOHYDMMQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.0^2,^6]undecan-10-one
• IUPAC传统名: (1S,2R,6R,8R,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.0^2,^6]undecan-10-one
• 别名: 1,2-O-(1-Methylethylidene)-β-L-idofuranuronic Acid γ-Lactone; 1,2-O-Isopropylidene-β-L-idofuranuronic Acid γ-Lactone; 1,2-O-Isopropylidene-β-L-idofuranurono-6,3-lactone

登记号

• CAS号: 29514-28-1
• PubChem SID: 164227804
• PubChem CID: 2759245

理论计算性质

• Acid pKa: 11.643859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24536926
• LogD (pH = 7.4): -0.24539368
• Log P: -0.24536894
• 摩尔折射率: 44.5056 cm^3
• 极化性: 18.843307 Å^3
• 极化表面积: 74.22 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform
• 外观: Off-White Solid
• 熔点: 134-136°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere