(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis({[(tert-butyldimethylsilyl)oxy]methyl})-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

• ChemBase ID: 153838
• Molecular Formular: C96H192O40Si8
• Molecular Mass: 2211.21168
• Monoisotopic Mass: 2209.1144032
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)O)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)O)O
• Canonical SMILES: O[C@H]1[C@@H]2O[C@H]3O[C@H](CO[Si](C(C)(C)C)(C)C)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO[Si](C(C)(C)C)(C)C)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@H](CO[Si](C(C)(C)C)(C)C)[C@H]([C@@H]([C@H]3O)O)O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]([C@@H]1O)O[C@@H]2CO[Si](C(C)(C)C)(C)C)[C@H](O)[C@H]6O)CO[Si](C(C)(C)C)(C)C)[C@H](O)[C@H]5O)CO[Si](C(C)(C)C)(C)C)[C@H](O)[C@H]4O)CO[Si](C(C)(C)C)(C)C)[C@@H]([C@H]3O)O)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C96H192O40Si8/c1-89(2,3)137(25,26)113-41-49-73-57(97)65(105)81(121-49)130-74-50(42-114-138(27,28)90(4,5)6)123-83(67(107)59(74)99)132-76-52(44-116-140(31,32)92(10,11)12)125-85(69(109)61(76)101)134-78-54(46-118-142(35,36)94(16,17)18)127-87(71(111)63(78)103)136-80-56(48-120-144(39,40)96(22,23)24)128-88(72(112)64(80)104)135-79-55(47-119-143(37,38)95(19,20)21)126-86(70(110)62(79)102)133-77-53(45-117-141(33,34)93(13,14)15)124-84(68(108)60(77)100)131-75-51(43-115-139(29,30)91(7,8)9)122-82(129-73)66(106)58(75)98/h49-88,97-112H,41-48H2,1-40H3/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m1/s1
• InChIKey: MKSDSPVSZRMRNY-YKBAZCJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis({[(tert-butyldimethylsilyl)oxy]methyl})-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1.2^3^3,^3^6]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
• IUPAC Traditional name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis({[(tert-butyldimethylsilyl)oxy]methyl})-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1.2^3^3,^3^6]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
• Synonyms: Octakis (6-O-t-butyldimethylsilyl)-γ-cyclodextrin

Database IDs

• MDL Number: MFCD03452845
• PubChem SID: 162247977
• PubChem CID: 10986135

CALCULATED PROPERTIES

• Acid pKa: 11.469595
• H Acceptors: 40
• H Donor: 16
• LogD (pH = 5.5): 5.9743996
• LogD (pH = 7.4): 5.974363
• Log P: 5.9744
• Molar Refractivity: 498.0912 cm^3
• Polarizability: 221.7039 Å^3
• Polar Surface Area: 545.2 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: >90%
• Empirical Formula (Hill Notation): C96H192O40Si8

DETAILS

Sigma Aldrich - B4682

Application
Octakis (6-O-t-butyldimethylsilyl)-γ-cyclodextrin or DIACTGCD was used to determine the enantio-discrimination of mono-substituted styrene oxides. 1