5-Benzyloxycarbonylamino-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4-carboxylic acid methyl ester | 155882-26-1

• 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: 5-Benzyloxycarbonylamino-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4-carboxylic acid methyl ester
• CAS: 155882-26-1
• 化学式: C₃₃H₃₉NO₅
• 分子量: 529.676
• InChiKey: FWAQNMPOXGORBU-UHFFFAOYSA-N

物化性质

• 沸点：
  573.5±50.0 °C(predicted)
• 密度：
  1.134±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.25
• 重原子数：
  39.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  73.86
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  5-Benzyloxycarbonylamino-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4-carboxylic acid methyl ester 在 喹啉 、 氢氧化钾 、 zinc diacetate 作用下， 以 乙二醇 为溶剂， 反应 22.0h， 生成 2,7-Ditert-butyl-5-[18-(2,7-ditert-butyl-5-carboxy-9,9-dimethylxanthen-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-9,9-dimethylxanthene-4-carboxylic acid
  参考文献：
  名称：

  Convergent Functional Groups. 15. Synthetic and Structural Studies of Large and Rigid Molecular Clefts

  摘要：

  A series of highly preorganized molecular clefts were prepared from the condensation of a 4-amino-2,7-bis(1,1-dimethylethyl)-9,9-dimethylxanthene-5 acid with aromatic dianhydrides. The clefts are locked in a convergent C-shape by restricted rotation about two C-(aryl)-N-(imide) bonds. The synthesis and derivatization are reported. In addition, structural information is presented including the X-ray structure of the S-isomer of naphthalene diacid 3.

  DOI：

  10.1021/ja00091a017
• 作为产物：
  描述：

  2,7-ditert-butyl-5-methoxycarbonyl-9,9-dimethylxanthene-4-carboxylic acid 、 苯甲醇 在 二苯基膦叠氮化物 、 三乙胺 作用下， 生成 5-Benzyloxycarbonylamino-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4-carboxylic acid methyl ester
  参考文献：
  名称：

  Convergent Functional Groups. 15. Synthetic and Structural Studies of Large and Rigid Molecular Clefts

  摘要：

  A series of highly preorganized molecular clefts were prepared from the condensation of a 4-amino-2,7-bis(1,1-dimethylethyl)-9,9-dimethylxanthene-5 acid with aromatic dianhydrides. The clefts are locked in a convergent C-shape by restricted rotation about two C-(aryl)-N-(imide) bonds. The synthesis and derivatization are reported. In addition, structural information is presented including the X-ray structure of the S-isomer of naphthalene diacid 3.

  DOI：

  10.1021/ja00091a017