(3aR,6S,7R,7aS)-2,2,5',5'-tetramethyl-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]dioxolane]-7-ol

• ChemBase编号: 107847
• 分子式: C12H20O6
• 平均质量: 260.2836
• 单一同位素质量: 260.12598836
• SMILES: CC1(C)OC[C@]2(OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O)O1
• Canonical SMILES: O[C@@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C
• InChI: InChI=1S/C12H20O6/c1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h7-9,13H,5-6H2,1-4H3/t7-,8-,9-,12+/m1/s1
• InChIKey: NFHXOQDPQIQPKT-HNBLOZHYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6S,7R,7aS)-2,2,5',5'-tetramethyl-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]dioxolane]-7-ol
• IUPAC传统名: (3aR,6S,7R,7aS)-2,2,5',5'-tetramethyl-tetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]dioxolane]-7-ol
• 别名: 1,2,4,5-DIISOPROPYLIDENE-D-FRUCTOSE

登记号

• CAS号: 18422-54-3
• PubChem SID: 162089110
• PubChem CID: 11777374

理论计算性质

• Acid pKa: 12.152177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6468498
• LogD (pH = 7.4): 0.64684224
• 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: 0
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05205196

MP Biomedicals Rare Chemical collection