Cas no 23666-43-5 (Heptakis(2,3,6-tri-O-benzoyl)-β-cyclodextrin)

Heptakis(2,3,6-tri-O-benzoyl)-β-cyclodextrin is a chemically modified β-cyclodextrin derivative in which all seven glucose units are fully benzoylated at the 2-, 3-, and 6-positions. This modification enhances the compound's solubility in organic solvents and improves its ability to form inclusion complexes with hydrophobic guest molecules. The benzoyl groups introduce steric and electronic effects, making it useful for chiral recognition, molecular encapsulation, and as a supramolecular host in asymmetric synthesis. Its well-defined structure and predictable binding behavior make it valuable for applications in pharmaceuticals, catalysis, and material science. The derivative retains the cavity properties of β-cyclodextrin while offering tailored reactivity for specialized research and industrial applications.
Heptakis(2,3,6-tri-O-benzoyl)-β-cyclodextrin structure
23666-43-5 structure
Product Name:Heptakis(2,3,6-tri-O-benzoyl)-β-cyclodextrin
CAS No:23666-43-5
MF:C182H154O56
MW:3237.14
CID:239994
PubChem ID:16756441
Update Time:2025-06-23

Heptakis(2,3,6-tri-O-benzoyl)-β-cyclodextrin Chemical and Physical Properties

Names and Identifiers

    • b-Cyclodextrin,2A,2B,2C,2D,2E,2F,2G,3A,3B,3C,3D,3E,3F,3G,6A,6B,6C,6D,6E,6F,6G-heneicosabenzoate
    • Heptakis(2,3,6-tri-O-benzoyl)-β-cyclodextrin
    • HEPTAKIS-(2,3,6-TRI-O-BENZOYL)-BETA-CYCLODEXTRIN
    • 2,4,7,9,12,14,17,19,22,24,27,29,32,34-Tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane,b-cyclodextrin deriv.
    • b-Cyclodextrin perbenzoate
    • b-Cyclodextrin, heneicosabenzoate(8CI,9CI)
    • Hepta-(2,3,6-tri-oxy-benzoyl)-b-cyclodextrin
    • Heptakis(2,3,6-tri-O-benzoyl)-b-cyclodextrin
    • Hepta-(2,3,6-tri-oxy-benzoyl)-beta-cyclodextrin
    • Heptakis(2,3,6-tri-O-benzoyl)-beta-cyclodextrin
    • HEPTAKIS-(2 3 6-TRI-O-BENZOYL)--CY
    • heptakis-(2,3,6-tri-o-benzoyl)--cyclodextrin
    • 2,3,6-tri-o-benzoyl-β-cyclodextrin
    • beta-Cyclodextrin perbenzoate
    • Heptakis(2,3,6-tri-O-benzoyl)cyclomaltoheptaose
    • β-Cyclodextrin Perbenzoate
    • A-cyclodextrin
    • Heptakis(2,3,6-tri-O-benzoyl)-
    • CS-0226125
    • HY-W145783
    • 23666-43-5
    • MDL： MFCD03099530
    • Inchi： 1S/C189H154O56/c190-162(113-64-22-1-23-65-113)211-106-134-141-148(225-169(197)120-78-36-8-37-79-120)155(232-176(204)127-92-50-15-51-93-127)183(218-134)240-142-135(107-212-163(191)114-66-24-2-25-67-114)220-185(157(234-178(206)129-96-54-17-55-97-129)149(142)226-170(198)121-80-38-9-39-81-121)242-144-137(109-214-165(193)116-70-28-4-29-71-116)222-187(159(236-180(208)131-100-58-19-59-101-131)151(144)228-172(200)123-84-42-11-43-85-123)244-146-139(111-216-167(195)118-74-32-6-33-75-118)224-189(161(238-182(210)133-104-62-21-63-105-133)153(146)230-174(202)125-88-46-13-47-89-125)245-147-140(112-217-168(196)119-76-34-7-35-77-119)223-188(160(237-181(209)132-102-60-20-61-103-132)154(147)231-175(203)126-90-48-14-49-91-126)243-145-138(110-215-166(194)117-72-30-5-31-73-117)221-186(158(235-179(207)130-98-56-18-57-99-130)152(145)229-173(201)124-86-44-12-45-87-124)241-143-136(108-213-164(192)115-68-26-3-27-69-115)219-184(239-141)156(233-177(205)128-94-52-16-53-95-128)150(143)227-171(199)122-82-40-10-41-83-122/h1-105,134-161,183-189H,106-112H2/t134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149+,150+,151+,152+,153+,154+,155-,156-,157-,158-,159-,160-,161-,183-,184-,185-,186-,187-,188-,189-/m1/s1
    • InChI Key： OPGCGZFLDYWLNO-PSJYIBRFSA-N
    • SMILES： O1[C@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])OC(C3C([H])=C([H])C([H])=C([H])C=3[H])=O)O2)O[C@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])OC(C3C([H])=C([H])C([H])=C([H])C=3[H])=O)O2)O[C@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])OC(C3C([H])=C([H])C([H])=C([H])C=3[H])=O)O2)O[C@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])OC(C3C([H])=C([H])C([H])=C([H])C=3[H])=O)O2)O[C@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])OC(C3C([H])=C([H])C([H])=C([H])C=3[H])=O)O2)O[C@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])OC(C3C([H])=C([H])C([H])=C([H])C=3[H])=O)O2)O[C@]2([H])[C@@]([H])([C@]([H])([C@@]1([H])[C@@]([H])(C([H])([H])OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)O2)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O

Computed Properties

  • Exact Mass: 3320.9269833g/mol
  • Monoisotopic Mass: 3318.9202736g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 56
  • Heavy Atom Count: 245
  • Rotatable Bond Count: 70
  • Complexity: 6490
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 35
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 31.9
  • Topological Polar Surface Area: 682?2

Experimental Properties

  • Solubility: Soluble in chloroform, DMF. Insoluble in water.

Heptakis(2,3,6-tri-O-benzoyl)-β-cyclodextrin Security Information

  • WGK Germany：3

Heptakis(2,3,6-tri-O-benzoyl)-β-cyclodextrin Pricemore >>

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