2,7-(1,1-dimethylethyl)-9,9-dimethyl-4-xanthenecarboxylic acid | 209522-22-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2,7-(1,1-dimethylethyl)-9,9-dimethyl-4-xanthenecarboxylic acid
• 英文别名: 2,7-Ditert-butyl-9,9-dimethylxanthene-4-carboxylic acid；2,7-ditert-butyl-9,9-dimethylxanthene-4-carboxylic acid
• CAS: 209522-22-5
• 化学式: C₂₄H₃₀O₃
• 分子量: 366.5
• InChiKey: BYZJNLYAJUMQHO-UHFFFAOYSA-N

物化性质

• 沸点：
  442.1±45.0 °C(Predicted)
• 密度：
  1.073±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,7-(1,1-dimethylethyl)-9,9-dimethyl-4-xanthenecarboxylic acid 在 溴 作用下， 以 氘代氯仿 为溶剂， 以70%的产率得到4-hydroxycarbonyl-5-bromo-2,7-di-tert-butyl-9,9-dimethylxanthene
  参考文献：
  名称：

  使用正交的电光化学输入可控制客人的多阶段识别。

  摘要：

  DOI：

  10.1021/ja0032475
• 作为产物：
  描述：

  4,5-二溴-2,7-二叔丁基-9,9-二甲基呫吨 在 palladium on activated charcoal lithium hydroxide 、 N-氯代丁二酰亚胺 、 正丁基锂 、 氢气 、 氯化铵 作用下， 以 四氢呋喃 、 甲醇 、 水 、 乙酸乙酯 为溶剂， 生成 2,7-(1,1-dimethylethyl)-9,9-dimethyl-4-xanthenecarboxylic acid
  参考文献：
  名称：

  Exploring sources of catalysis in the basic elimination of 5-nitrobenzisoxazole

  摘要：

  A C-shaped, bifunctional host with a highly preorganized cleft was used as a host system to investigate the sources of catalysis in the base-promoted conversion of 5-nitrobenzisoxazole to 2-cyano-5-nitrophenolate. Kinetic studies with compounds that partly conserve structural elements of the host suggest that pi-stacking interactions and solvation effects mainly contribute to the observed rate acceleration of the host compared to the acetate promoted reaction. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)00596-6

文献信息

• Synthesis of Hangman Chlorins
  作者：Mengran Liu、Dilek K. Dogutan、Daniel G. Nocera

  DOI：10.1021/acs.joc.9b03465

  日期：2020.4.3

  Two complementary rational synthetic routes have been developed to synthesize hangman chlorins, which differ with regard to the order of the installation (pre/post-formation of the chlorin macrocycle) and position of the xanthene backbone about the chlorin periphery. The versatility of the synthetic method is demonstrated with the preparation of ten new hangman chlorins bearing a xanthene backbone

  已开发出两条互补的合理合成路线来合成子手二氢卟吩，其区别在于安装顺序（二氢卟酚大环的前/后形成）和the吨骨架在二氢卟酚周边的位置。合成方法的多功能性通过制备十个带有x吨骨架和侧链羧酸的新子手二氢卟酚来证明。hang子手二氢卟酚的循环伏安图显示出源自分子间质子转移的子手效应。子手效应体现在催化氢生成过程中。
• Controlled Multi-Stage Recognition of Guests Using Orthogonal Electro- and Photochemical Inputs
  作者：Allan Goodman、Eric Breinlinger、Matthias Ober、Vincent M. Rotello

  DOI：10.1021/ja0032475

  日期：2001.6.1
• Exploring sources of catalysis in the basic elimination of 5-nitrobenzisoxazole
  作者：Renate B. Hannak、Christian M. Rojas

  DOI：10.1016/s0040-4039(98)00596-6

  日期：1998.5

  A C-shaped, bifunctional host with a highly preorganized cleft was used as a host system to investigate the sources of catalysis in the base-promoted conversion of 5-nitrobenzisoxazole to 2-cyano-5-nitrophenolate. Kinetic studies with compounds that partly conserve structural elements of the host suggest that pi-stacking interactions and solvation effects mainly contribute to the observed rate acceleration of the host compared to the acetate promoted reaction. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.