1-ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate | 1180537-23-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 1-ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate
• 英文别名: 2-O-ethyl 1-O,1-O-dimethyl 1-(1,3-benzodioxol-5-ylmethyl)ethane-1,1,2-tricarboxylate
• CAS: 1180537-23-8
• 化学式: C₁₇H₂₀O₈
• 分子量: 352.341
• InChiKey: GRGVTFDWZPWBRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  25
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  97.4
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  氯乙酸乙酯 、 dimethyl 3,4-methylenedioxybenzylmalonate 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 0.75h， 以65%的产率得到1-ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate
  参考文献：
  名称：

  1-Ethyl 2,2-dimethyl 3-(1,3-benzodioxol-5-yl)propane-1,2,2-tricarboxylate

  摘要：

  The molecular structure of the title triester compound, C(17)H(20)O(8), consists of a benzodioxole fused- ring system, an ethoxycarbonylmethyl group and two methoxycarbonyl groups arranged around a tetrahedral carbon center. Unlike similar triesters, which are oils, the title compound crystallizes at room temperature as interdigitated bilayers of triester molecules, with short O center dot center dot center dot H contacts from the methylene H atoms of benzodioxole to the carbonyl O atom of the ethoxycarbonylmethyl group and to a ring O atom of the benzodioxole group of a neighboring molecule within the bilayer. The persistence of these short C - H center dot center dot center dot O interactions from the activated H atoms of the benzodioxole ring at both 100 and 300 K indicate that they help provide the stabilization necessary for crystallization from the oil.

  DOI：

  10.1107/s0108270108021392