diethyl 2,2'-(((1R,4S,4aS,5S,5aR,6S,13R,13aS,14R,14aR)-7,12-dimethoxy-1,4,4a,5,5a,6,13,13a,14,14a-decahydro-5,14-epoxy-1,4:6,13-dimethanopentacene-5,14-dicarbonyl)bis(azanediyl))diacetate | 291761-74-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 萘并呋喃类
• 英文名称: diethyl 2,2'-(((1R,4S,4aS,5S,5aR,6S,13R,13aS,14R,14aR)-7,12-dimethoxy-1,4,4a,5,5a,6,13,13a,14,14a-decahydro-5,14-epoxy-1,4:6,13-dimethanopentacene-5,14-dicarbonyl)bis(azanediyl))diacetate
• CAS: 291761-74-5
• 化学式: C₃₆H₄₀N₂O₉
• 分子量: 644.722
• InChiKey: ZCURUPWWHIBFJV-FDOZVTJXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.99
• 重原子数：
  47.0
• 可旋转键数：
  10.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  138.49
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  diethyl 2,2'-(((1R,4S,4aS,5S,5aR,6S,13R,13aS,14R,14aR)-7,12-dimethoxy-1,4,4a,5,5a,6,13,13a,14,14a-decahydro-5,14-epoxy-1,4:6,13-dimethanopentacene-5,14-dicarbonyl)bis(azanediyl))diacetate 以81%的产率得到
  参考文献：
  名称：

  New and improved ‘LEGO’ BLOCK protocols for the direct synthesis of hydrophilic ribbon molecules with acid, ester or peptide functionality

  摘要：

  Hydrophilic ribbon molecules are produced directly from the reaction of cyclobutene epoxide BLOCKs with norbornene dipolarophiles or indirectly by chemical modification of substituents in preformed lipophilic ribbon molecules. The formation of di- and tetra-acid chloride epoxides holds the key to the formation of ester, acid and amide BLOCKs which are active in 1,3-dipolar cycloadditions with norbornene dipolarophiles, thereby delivering a wide range of substituents into the ribbon molecules and opening up combinatorial opportunities at each step. (C) 2000 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(00)00685-7
• 作为产物：
  描述：

  (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarboxylic acid 在 叔丁基过氧化氢 、 草酰氯 、 potassium tert-butylate 作用下， 生成 diethyl 2,2'-(((1R,4S,4aS,5S,5aR,6S,13R,13aS,14R,14aR)-7,12-dimethoxy-1,4,4a,5,5a,6,13,13a,14,14a-decahydro-5,14-epoxy-1,4:6,13-dimethanopentacene-5,14-dicarbonyl)bis(azanediyl))diacetate
  参考文献：
  名称：

  New and improved ‘LEGO’ BLOCK protocols for the direct synthesis of hydrophilic ribbon molecules with acid, ester or peptide functionality

  摘要：

  Hydrophilic ribbon molecules are produced directly from the reaction of cyclobutene epoxide BLOCKs with norbornene dipolarophiles or indirectly by chemical modification of substituents in preformed lipophilic ribbon molecules. The formation of di- and tetra-acid chloride epoxides holds the key to the formation of ester, acid and amide BLOCKs which are active in 1,3-dipolar cycloadditions with norbornene dipolarophiles, thereby delivering a wide range of substituents into the ribbon molecules and opening up combinatorial opportunities at each step. (C) 2000 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(00)00685-7