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Molecule

Di-O-Methyl-Β-Cyclodextrin

CAS: 51166-71-3 · C56H98O35

2D Structure

3D Structure

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Basic Information

CAS Registry Number
51166-71-3
Molecular Formula
C56H98O35
Molecular Mass
1331.37 g/mol

Identifiers

CAS Registry Number

51166-71-3

SMILES

COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OC)[C@@H](O[C@H]4[C@H](O)[C@@H](OC)[C@@H](O[C@H]5[C@H](O)[C@@H](OC)[C@@H](O[C@H]6[C@H](O)[C@@H](OC)[C@@H](O[C@H]7[C@H](O)[C@@H](OC)[C@@H](O[C@H]8[C@H](O)[C@@H](OC)[C@@H](O[C@H]1[C@H](O)[C@H]2OC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC

InChI Key

QGKBSGBYSPTPKJ-UZMKXNTCSA-N

InChI

InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/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

Names and Synonyms

  • Di-O-Methyl-Β-Cyclodextrin Common Name
  • β-Cyclodextrin, 2A,2B,2C,2D,2E,2F,2G,6A,6B,6C,6D,6E,6F,6G-tetradeca-O-methyl- Synonym
  • 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, β-cyclodextrin deriv. Synonym
  • 2A,2B,2C,2D,2E,2F,2G,6A,6B,6C,6D,6E,6F,6G-Tetradeca-O-methyl-β-cyclodextrin Synonym
  • Tetradecakis-2,6-O-methylcycloheptaamylose Synonym
  • Dimethyl-β-cyclodextrin Synonym
  • 2A,6A-Di-O-methyl-β-cyclodextrin Synonym
  • Tetradeca-O-methyl-β-cyclodextrin Synonym
  • Di-O-methyl-β-cyclodextrin Synonym
  • Heptakis(2,6-di-O-methyl)-β-cyclodextrin Synonym
  • 2,6-Di-O-methyl-β-cyclodextrin Synonym
  • Dimeb Synonym
  • Heptakis(2,6-di-O-methyl)-β-cyclodextrin Synonym
  • 2,6-Dimethyl-β-cyclodextrin Synonym
  • Dimeb 50 Synonym
  • Beta W 7M1.8 Synonym
  • Hepta-(2,6-di-oxy-methyl)-β-cyclodextrin Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1331.37 g/mol CAS Common Chemistry
1331.365 g/mol RDKit
Canonical SMILES OC1C(OC)C2OC(COC)C1OC3OC(COC)C(OC4OC(COC)C(OC5OC(COC)C(OC6OC(COC)C(OC7OC(COC)C(OC8OC(COC)C(O2)C(O)C8OC)C(O)C7OC)C(O)C6OC)C(O)C5OC)C(O)C4OC)C(O)C3OC CAS Common Chemistry
InChI InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/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 CAS Common Chemistry
InChI Key InChIKey=QGKBSGBYSPTPKJ-UZMKXNTCSA-N CAS Common Chemistry
Melting Point 299-305 °C (decomp) CAS Common Chemistry
Name Di-O-methyl-β-cyclodextrin CAS Common Chemistry
Heavy Atom Count 91 RDKit
Hydrogen Bond Acceptors 35 RDKit
Hydrogen Bond Donors 7 RDKit
Rotatable Bonds 21 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 400.0500000000002 Ų RDKit
400.05 Ų RDKit
LogP -6.073200000000046 RDKit
-6.0732 RDKit
Molar Refractivity 295.49660000000017 cm³/mol RDKit
Ring Count 21 RDKit
Formal Charge 0 RDKit
Fraction Csp3 1.0 RDKit
Exact Mass 1330.5888648359999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 1331.37 g/mol. Edit any field — others recompute live.

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