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2,3-Dimethyl-β-cyclodextrin

CAT: 0926-OH16462-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-OH16462-04Size:100 mg
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CAS Number
123155-05-5
Synonyms
Heptakis (2,3-di-O-methyl) -β-cyclodextrin;2,3-Dimethyl-β-cyclodextrin
Smiles
COC1C (OC) C2OC3OC (CO) C (OC4OC (CO) C (OC5OC (CO) C (OC6OC (CO) C (OC7OC (CO) C (OC8OC (CO) C (OC1OC2CO) C (OC) C8OC) C (OC) C7OC) C (OC) C6OC) C (OC) C5OC) C (OC) C4OC) C (OC) C3OC
Molecular Formula
C56H98O35
Molecular Weight
1,331.36 g/mol
Controlled
No

Chemical Information

Heptakis(2,3-dimethyl)-beta-cyclodextrin
CAS Number123155-05-5
PubChem CID71317196
IUPAC Name[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37R,38S,39R,40R,41R,42S,43R,44S,45R,47R,48R,49R)-10,15,20,25,30,35-hexakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-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]nonatetracontan-5-yl]methanol
Molecular FormulaC56H98O35
Molecular Weight1331.4
XLogP-7.5
Topological Polar Surface Area400
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count35
Rotatable Bond Count21
Heavy Atom Count91
Formal Charge0
Complexity1690
SMILES
CO[C@@H]1[C@H]2[C@H](O[C@@H]([C@@H]1OC)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OC)OC)O[C@@H]5[C@H](O[C@@H]([C@@H](C5OC)OC)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@@H]6OC)OC)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@@H]7OC)OC)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8OC)OC)CO)CO)CO)CO)CO)CO)CO
InChI
InChI=1S/C56H98O35/c1-64-36-29-22(15-57)78-50(43(36)71-8)86-30-23(16-58)80-52(45(73-10)37(30)65-2)88-32-25(18-60)82-54(47(75-12)39(32)67-4)90-34-27(20-62)84-56(49(77-14)41(34)69-6)91-35-28(21-63)83-55(48(76-13)42(35)70-7)89-33-26(19-61)81-53(46(74-11)40(33)68-5)87-31-24(17-59)79-51(85-29)44(72-9)38(31)66-3/h22-63H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38?,39+,40+,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
InChIKey
RKASCZVTBITFFN-XIINBPJDSA-N
Chemical Structure
2D Structure
2D structure of Heptakis(2,3-dimethyl)-beta-cyclodextrin
CAS: 123155-05-5
CID: 71317196
Formula: C56H98O35
MW: 1331.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1331.4
XLogP3-7.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count35
Rotatable Bond Count21
Exact Mass1330.5888648
Monoisotopic Mass1330.5888648
Topological Polar Surface Area400 Ų
Heavy Atom Count91
Formal Charge0
Complexity1690
Isotope Atom Count0
Defined Atom Stereocenter Count34
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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