[(2S,3aR,6R,7S,7aR)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

• ChemBase编号: 178861
• 分子式: C15H22O10
• 平均质量: 362.32918
• 单一同位素质量: 362.1212969
• SMILES: [C@H]12[C@H](OC([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C)O[C@@](O2)(C)OC
• Canonical SMILES: CO[C@]1(C)O[C@@H]2[C@H](O1)[C@@H](OC(=O)C)[C@@H](C(O2)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H22O10/c1-7(16)20-6-10-11(21-8(2)17)12(22-9(3)18)13-14(23-10)25-15(4,19-5)24-13/h10-14H,6H2,1-5H3/t10?,11-,12+,13-,14-,15+/m1/s1
• InChIKey: AUVGRVGPAIFPSA-PBWWSOHRSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3aR,6R,7S,7aR)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• IUPAC传统名: [(2S,3aR,6R,7S,7aR)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
• 别名: β-L-Idopyranose 3,4,6-Triacetate Cyclic 1,2-(Methyl orthoacetate); 3,4,6-Tri-O-acetyl-β-L-idopyranose Cyclic 1,2-(Methylorthoacetate)

登记号

• PubChem SID: 164234771
• PubChem CID: 71752663

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.422084
• LogD (pH = 7.4): 0.422084
• Log P: 0.422084
• 摩尔折射率: 77.0437 cm^3
• 极化性: 32.33755 Å^3
• 极化表面积: 115.82 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

• 溶解度: Acetone; Dichloromethane; DMF; Ethyl Acetate; Methanol
• 外观: White Crystalline Solid
• 熔点: 92-95°C