3^A,6^A,3^C,6^C-dianhydro-β-cyclodextrin | 104901-65-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3^A,6^A,3^C,6^C-dianhydro-β-cyclodextrin
• 英文别名: (1R,3R,4R,7R,9R,11S,12R,14R,16R,17R,20R,22R,24S,25R,27R,29S,30R,32R,34S,35R,37R,39S,40R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R)-12,25,30,35,40-pentakis(hydroxymethyl)-2,5,8,10,13,15,18,21,23,26,28,31,33,36,38,41-hexadecaoxadecacyclo[37.2.2.211,14.224,27.229,32.234,37.14,9.117,22.03,7.016,20]tripentacontane-42,43,44,45,46,47,48,49,50,51,52,53-dodecol
• CAS: 104901-65-7
• 化学式: C₄₂H₆₆O₃₃
• 分子量: 1098.97
• InChiKey: VOFROIZALCQDLN-FOUAGVGXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.14
• 重原子数：
  75.0
• 可旋转键数：
  5.0
• 环数：
  23.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  491.59
• 氢给体数：
  17.0
• 氢受体数：
  33.0

反应信息

• 作为产物：
  描述：

  (3^AR,3^CR)-2^A,3^A,2^C,3^C-dianhydro-β-cyclodextrin 在 barium dihydroxide 作用下， 反应 48.0h， 以73.8%的产率得到3^A,6^A,3^C,6^C-dianhydro-β-cyclodextrin
  参考文献：
  名称：

  Specific preparation and structure determination of 3A,3C,3E-tri-O-sulfonyl-.beta.-cyclodextrin

  摘要：

  DOI：

  10.1021/jo00290a016

文献信息

• Regiochemical Correlation between 6-O-Sulfonylated Cyclodextrins and 3-O-Sulfonylated Cyclodextrins via 3,6-Anhydrocyclodextrins
  作者：Kahee Fujita、Tsutomu Tahara、Yoshimitsu Egashira、Hatsuo Yamamura、Taiji Imoto、Toshitaka Koga、Toshihiro Fujioka、Kunihide Mihashi

  DOI：10.1246/cl.1988.705

  日期：1988.4.5

  (3R)-2,3-Anhydrocyclodextrins which were prepared from 3-O-sulfonylcyclodextrins were treated with aqueous alkali to give 3,6-anhydrocyclodextrins, which were prepared by the reaction of 6-O-sulfonylcyclodextrins with aqueous alkali. This regiochemical correlation was applicable to regioisomer determination of 3-O-disulfonylcyclodextrins on the basis of the regiochemistry of 6-O-disulfonates.

  由 3-O-磺酰环糊精制得的 (3R)-2,3-脱氢环糊精经水碱处理后得到 3,6-脱氢环糊精，而 3,6-脱氢环糊精是由 6-O-磺酰环糊精与水碱反应制得的。根据 6-O-二磺酸盐的区域化学性质，这种区域化学相关性适用于 3-O-二磺酰基环糊精的区域异构体测定。
• FUJITA, KAHEE;TAHARA, TSUTOMU;YAMAMURA, HATSUO;IMOTO, TAIJI;KOGA, TOSHITA+, J. ORG. CHEM., 55,(1990) N, C. 877-880
  作者：FUJITA, KAHEE、TAHARA, TSUTOMU、YAMAMURA, HATSUO、IMOTO, TAIJI、KOGA, TOSHITA+

  DOI：——

  日期：——
• FUJITA, KAHEE;TAHARA, TSUTOMU;EGASHIRA, YOSHIMITSU;YAMAMURA, HATSUO;IMOTO+, CHEM. LETT.,(1988) N 4, 705-708
  作者：FUJITA, KAHEE、TAHARA, TSUTOMU、EGASHIRA, YOSHIMITSU、YAMAMURA, HATSUO、IMOTO+

  DOI：——

  日期：——