[(2R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol

• ChemBase编号: 167766
• 分子式: C12H20O6
• 平均质量: 260.2836
• 单一同位素质量: 260.12598836
• SMILES: [C@H]12C([C@H]3[C@@](O1)(OC(O3)(C)C)CO)OC(OC2)(C)C
• Canonical SMILES: OC[C@]12O[C@@H]3C([C@@H]2OC(O1)(C)C)OC(OC3)(C)C
• InChI: InChI=1S/C12H20O6/c1-10(2)14-5-7-8(16-10)9-12(6-13,15-7)18-11(3,4)17-9/h7-9,13H,5-6H2,1-4H3/t7-,8?,9+,12-/m0/s1
• InChIKey: GQXSDDHYUVYJCQ-VFEWOTPESA-N

名称和登记号

名称

• IUPAC标准名: [(2R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.0^2,^6]dodecan-6-yl]methanol
• IUPAC传统名: [(2R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.0^2,^6]dodecan-6-yl]methanol
• 别名: 2,3:4,6-Bis-O-(1-methylethylidene)-α-L-sorbofuranose; 2,3:4,6-Di-O-isopropylidene-L-sorbose; Di-O-Isopropylidene-L-sorbose; Diacetone L-Sorbose; Diacetone Sorbose; Sorbose Diacetonide; NSC 23815; 2,3:4,6-Di-O-isopropylidene-α-L-sorbofuranose

登记号

• CAS号: 17682-70-1
• PubChem SID: 162261899
• PubChem CID: 24802102

理论计算性质

• Acid pKa: 13.496955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64684993
• LogD (pH = 7.4): 0.6468496
• Log P: 0.64684993
• 摩尔折射率: 60.7748 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

• 溶解度: Acetone; Dichloromethane
• 外观: White Crytalline Solid
• 熔点: 55-65°C