[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-6-methoxyoxan-2-yl]methyl acetate

• ChemBase编号: 173525
• 分子式: C21H23NO10
• 平均质量: 449.40802
• 单一同位素质量: 449.13219594
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC)N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H23NO10/c1-10(23)29-9-15-17(30-11(2)24)18(31-12(3)25)16(21(28-4)32-15)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3/t15-,16-,17-,18-,21-/m1/s1
• InChIKey: XNOVFZQMJSRWNJ-PDOZGGDVSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-6-methoxyoxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-2-yl]methyl acetate
• 别名: Methyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-β-D-glucopyranoside 3,4,6-Triacetate; Methyl 2-Deoxy-2-phthalimido-β-D-glucopyranoside Triacetate; Methyl 2-Deoxy-2-N-phthalimido-3,4,6-tri-O-acetyl-β-D-glucopyranoside

登记号

• CAS号: 76101-13-8
• PubChem SID: 164229435
• PubChem CID: 13831920

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4696397
• LogD (pH = 7.4): 0.4696397
• Log P: 0.4696397
• 摩尔折射率: 104.0793 cm^3
• 极化性: 41.324646 Å^3
• 极化表面积: 134.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid
• 熔点: 150-155°C

安全信息

• 保存条件: Refrigerator