(E)-N-{1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethylidene}hydroxylamine

• ChemBase编号: 161392
• 分子式: C35H35NO6
• 平均质量: 565.6555
• 单一同位素质量: 565.24643785
• SMILES: [C@H]12C([C@H](O[C@@H]1OCc1ccccc1)/C(=N/O)/COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(O2)(C)C
• Canonical SMILES: O/N=C(/[C@H]1O[C@@H]([C@@H]2C1OC(O2)(C)C)OCc1ccccc1)\COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H35NO6/c1-34(2)41-31-30(40-33(32(31)42-34)38-23-25-15-7-3-8-16-25)29(36-37)24-39-35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,30-33,37H,23-24H2,1-2H3/b36-29+/t30-,31?,32-,33+/m1/s1
• InChIKey: MEWHXXQJPZKJKR-MHOUWKAGSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethylidene}hydroxylamine
• IUPAC传统名: (E)-N-{1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethylidene}hydroxylamine
• 别名: Phenylmethyl 2,3-O-(1-Methylethylidene)-6-O-(triphenylmethyl)-α-D-lyxo-hexofuranosid-5-ulose Oxime; Benzyl 2,3-O-Isopropylidene-6-O-trityl-5-keto-α-D-mannofuranoside, 5-Oxime

登记号

• CAS号: 91364-14-6
• PubChem SID: 162255527
• PubChem CID: 46783518

理论计算性质

• Acid pKa: 5.008983
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 6.7815704
• LogD (pH = 7.4): 5.3150544
• Log P: 7.410033
• 摩尔折射率: 160.2755 cm^3
• 极化性: 62.770725 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Foam