| 950842-43-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• CAS: 950842-43-0
• 化学式: C₅₆H₅₈F₆O₈S₆
• 分子量: 1165.46
• InChiKey: AARHIHKJDGJTAO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.41
• 重原子数：
  76.0
• 可旋转键数：
  10.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  105.2
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 8.0h， 以6.02 g的产率得到5,11,17,23-tetratert-butyl-27,28-bis(phenylmethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol
  参考文献：
  名称：

  Resolution of inherently chiral anti-O,O′-dialkylthiacalix[4]arenes and determination of their absolute stereochemistries

  摘要：

  Inherently chiral anti-O,O'-dibenzyl- and anti-O,O'-dibutyl-p-tert-butylthiacalix[4]arenes 4 and 6 are resolved as (S)-2-methoxy-2-(naphthalen-1-yl)propionic esters by flash chromatography. The absolute stereochemistries were determined to be (Sa)-(+)-4 and (S-a)-(+)-6 by X-ray crystallographic analyses. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2008.05.034
• 作为产物：
  描述：

  [5,11,17,23-Tetratert-butyl-26,27-dihydroxy-28-(trifluoromethylsulfonyloxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl] trifluoromethanesulfonate 、 溴甲苯 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Resolution of inherently chiral anti-O,O′-dialkylthiacalix[4]arenes and determination of their absolute stereochemistries

  摘要：

  Inherently chiral anti-O,O'-dibenzyl- and anti-O,O'-dibutyl-p-tert-butylthiacalix[4]arenes 4 and 6 are resolved as (S)-2-methoxy-2-(naphthalen-1-yl)propionic esters by flash chromatography. The absolute stereochemistries were determined to be (Sa)-(+)-4 and (S-a)-(+)-6 by X-ray crystallographic analyses. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2008.05.034