4-tert-butyl-2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl-6-(dimethoxymethyl)phenol | 1365618-36-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-tert-butyl-2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl-6-(dimethoxymethyl)phenol
• 英文别名: 2-[[5-Tert-butyl-3-(dimethoxymethyl)-2-hydroxyphenyl]methylideneamino]-2-(hydroxymethyl)propane-1,3-diol
• CAS: 1365618-36-5
• 化学式: C₁₈H₂₉NO₆
• 分子量: 355.431
• InChiKey: GDLMPHQWOIQUPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  25
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  112
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  bis(acetylacetonate)oxovanadium 、 4-tert-butyl-2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl-6-(dimethoxymethyl)phenol 以 甲醇 为溶剂， 以20%的产率得到[VO(4-tert-butyl-2-(1,3-dihydroxy-2-(hydroxymethyl(propan-2-ylimino)methyl]-6-(dimethoxymethyl)phenol(-3H))]2
  参考文献：
  名称：

  New oxidovanadium(V) complexes of the cation [VO]3+: Synthesis, structural characterization and DFT studies

  摘要：

  5-Tert-butyl-(3-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-2-hydroxybenzaldehyde (L-1), (4-tert-butyl-2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-6-(dimethoxymethyl)phenol (L-2) and (2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-6-methoxyphenol (L-3), react with vanadyl acetylacetonate to give the vanadium(V) complexes [VO(L-1-3H(+))](2)center dot dmso, [VO(L-2-3H(+))]2 and [VO(L-3-3H(+))](2)center dot dmso. All complexes present the vanadium(V) center as the less common [VO](3+) cation. The structural features of the title compounds, specially the occurrence of supramolecular assemblies supported by bifurcated and trifurcated hydrogen bonding are discussed, as well as DFT studies and HOMO-LUMO energy gaps. Calculated spatial maps of the Fukui functions, f(+)(r) and f(-)(r), are also presented and discussed. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.01.015
• 作为产物：
  描述：

  、 三羟甲基氨基甲烷 以 甲醇 为溶剂， 反应 1.0h， 以78%的产率得到4-tert-butyl-2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl-6-(dimethoxymethyl)phenol
  参考文献：
  名称：

  New oxidovanadium(V) complexes of the cation [VO]3+: Synthesis, structural characterization and DFT studies

  摘要：

  5-Tert-butyl-(3-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-2-hydroxybenzaldehyde (L-1), (4-tert-butyl-2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-6-(dimethoxymethyl)phenol (L-2) and (2-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino)methyl)-6-methoxyphenol (L-3), react with vanadyl acetylacetonate to give the vanadium(V) complexes [VO(L-1-3H(+))](2)center dot dmso, [VO(L-2-3H(+))]2 and [VO(L-3-3H(+))](2)center dot dmso. All complexes present the vanadium(V) center as the less common [VO](3+) cation. The structural features of the title compounds, specially the occurrence of supramolecular assemblies supported by bifurcated and trifurcated hydrogen bonding are discussed, as well as DFT studies and HOMO-LUMO energy gaps. Calculated spatial maps of the Fukui functions, f(+)(r) and f(-)(r), are also presented and discussed. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.01.015