(E)-7-(2,2-Dimethyl-5-oxo-[1,3]dioxolan-4-yl)-hept-2-enoic acid methyl ester | 911437-72-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (E)-7-(2,2-Dimethyl-5-oxo-[1,3]dioxolan-4-yl)-hept-2-enoic acid methyl ester
• 英文别名: Methyl 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate
• CAS: 911437-72-4
• 化学式: C₁₃H₂₀O₅
• 分子量: 256.299
• InChiKey: OBPHODDDZTUOMY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (E)-7-(2,2-Dimethyl-5-oxo-[1,3]dioxolan-4-yl)-hept-2-enoic acid methyl ester 在 sodium tetrahydroborate 、 nickel dichloride 作用下， 以 甲醇 为溶剂， 生成 7-(2,2-Dimethyl-5-oxo-[1,3]dioxolan-4-yl)-heptanoic acid methyl ester
  参考文献：
  名称：

  Exploring alternative Zn-binding groups in the design of HDAC inhibitors: Squaric acid, N-hydroxyurea, and oxazoline analogues of SAHA

  摘要：

  Analogues of suberoylanilide hydroxamic acid (SAHA) were prepared by replacing the Zn-binding group with squaric acid, N-hydroxyurea, and 4-hydroxymethyl oxazoline units, also varying the length of the aliphatic chain. No inhibitory activity on HDAC was observed below 1.0 mu M and no cytotoxic activity on different tumor cell lines was seen below 20.0 mu M. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.090
• 作为产物：
  描述：

  5-(5-Hydroxy-pentyl)-2,2-dimethyl-[1,3]dioxolan-4-one 在 草酰氯 、 二甲基亚砜 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (E)-7-(2,2-Dimethyl-5-oxo-[1,3]dioxolan-4-yl)-hept-2-enoic acid methyl ester
  参考文献：
  名称：

  Exploring alternative Zn-binding groups in the design of HDAC inhibitors: Squaric acid, N-hydroxyurea, and oxazoline analogues of SAHA

  摘要：

  Analogues of suberoylanilide hydroxamic acid (SAHA) were prepared by replacing the Zn-binding group with squaric acid, N-hydroxyurea, and 4-hydroxymethyl oxazoline units, also varying the length of the aliphatic chain. No inhibitory activity on HDAC was observed below 1.0 mu M and no cytotoxic activity on different tumor cell lines was seen below 20.0 mu M. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.090