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

• ChemBase编号: 92055
• 分子式: C20H20BrNO9
• 平均质量: 498.2781
• 单一同位素质量: 497.03214323
• SMILES: N1([C@@H]2[C@@H]([C@@H]([C@@H](COC(=O)C)OC2Br)OC(=O)C)OC(=O)C)C(=O)c2c(cccc2)C1=O
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H](COC(=O)C)OC([C@@H]1N1C(=O)c2c(C1=O)cccc2)Br
• InChI: InChI=1S/C20H20BrNO9/c1-9(23)28-8-14-16(29-10(2)24)17(30-11(3)25)15(18(21)31-14)22-19(26)12-6-4-5-7-13(12)20(22)27/h4-7,14-18H,8H2,1-3H3/t14-,15-,16-,17+,18?/m1/s1
• InChIKey: GRDUQQNEXMJRRS-VQVIJEGRSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R)-3,4-bis(acetyloxy)-6-bromo-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R)-3,4-bis(acetyloxy)-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• 别名: Bromo-2-deoxy-2-N-phthalimido-3,4,6-tri-O-acetyl-alpha,beta-D-glucopyranoside

登记号

• MDL号: MFCD00269935
• PubChem SID: 162078753
• PubChem CID: 71299584

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.46911132
• LogD (pH = 7.4): 0.46911132
• Log P: 0.46911132
• 摩尔折射率: 105.6823 cm^3
• 极化性: 41.670437 Å^3
• 极化表面积: 125.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - OR8300T

For the synthesis of b-D-N-acetyl glucosamine glycosidic linkages.