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

• ChemBase编号: 161491
• 分子式: C27H27NO10
• 平均质量: 525.50398
• 单一同位素质量: 525.16349607
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C27H27NO10/c1-15(29)34-14-21-23(36-16(2)30)24(37-17(3)31)22(27(38-21)35-13-18-9-5-4-6-10-18)28-25(32)19-11-7-8-12-20(19)26(28)33/h4-12,21-24,27H,13-14H2,1-3H3/t21-,22-,23-,24-,27-/m1/s1
• InChIKey: ZBWDFGPGCXFUBR-XMPCBSOPSA-N

名称和登记号

名称

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

登记号

• CAS号: 80035-31-0
• PubChem SID: 162255626
• PubChem CID: 11237799

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1941128
• LogD (pH = 7.4): 2.1941128
• Log P: 2.1941128
• 摩尔折射率: 128.6919 cm^3
• 极化性: 50.788406 Å^3
• 极化表面积: 134.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid
• 熔点: 100-101°C