methyl 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxybenzo[1,4]dioxane-7-carboxylate | 321554-00-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: methyl 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxybenzo[1,4]dioxane-7-carboxylate
• 英文别名: methyl 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• CAS: 321554-00-1
• 化学式: C₁₉H₂₀O₈
• 分子量: 376.363
• InChiKey: NHSCEZRYUVHFLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.07
• 重原子数：
  27.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  103.68
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  methyl 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxybenzo[1,4]dioxane-7-carboxylate 在 吡啶 、 二异丁基氢化铝 作用下， 生成 3,5-bis(hydroxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-5-methoxybenzo[1,4]dioxane triacetate
  参考文献：
  名称：

  NMR Evidence for Benzodioxane Structures Resulting from Incorporation of 5-Hydroxyconiferyl Alcohol into Lignins of O-Methyltransferase-Deficient Poplars

  摘要：

  Benzodioxane structures are produced in lignins of transgenic poplar plants deficient in COMT, an O-methyltransferase required to produce lignin syringyl units. They result from incorporation of 5-hydroxyconiferyl alcohol into the monomer supply and confirm that phenols other than the three traditional monolignols can be integrated into plant lignins.

  DOI：

  10.1021/jf001042+
• 作为产物：
  描述：

  松柏醇 、 3,4-二羟基-5-甲氧基苯甲酸甲酯 在 silver carbonate 作用下， 以 丙酮 、 苯 为溶剂， 反应 18.0h， 以65%的产率得到methyl 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxybenzo[1,4]dioxane-7-carboxylate
  参考文献：
  名称：

  NMR Evidence for Benzodioxane Structures Resulting from Incorporation of 5-Hydroxyconiferyl Alcohol into Lignins of O-Methyltransferase-Deficient Poplars

  摘要：

  Benzodioxane structures are produced in lignins of transgenic poplar plants deficient in COMT, an O-methyltransferase required to produce lignin syringyl units. They result from incorporation of 5-hydroxyconiferyl alcohol into the monomer supply and confirm that phenols other than the three traditional monolignols can be integrated into plant lignins.

  DOI：

  10.1021/jf001042+