chempirical

Di-O-methyl-β-cyclodextrin

C56H98O35CAS 51166-71-31331.37 g/mol

Open in Covalent MOL file
OOOHOOOOHOOOHOOHOOOOHOOOHOOOHOOOOOOOOOOOOO
AcetalAlcoholEther

Properties

Molecular formula
C56H98O35
Molar mass
1331.37 g/mol
Exact mass
1330.5889 Da
Melting point
299–305 °C (decomposes)
logP
-6.07Crippen estimate
Polar surface area
400.1 Ų
H-bond donors / acceptors
7 / 35
Rotatable bonds
21
Stereocentres
R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, S, S, R, R, R, R, R, R, Rin SMILES atom order

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all
  • β-Cyclodextrin, 2A,2B,2C,2D,2E,2F,2G,6A,6B,6C,6D,6E,6F,6G-tetradeca-O-methyl-
  • 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.
  • 2A,2B,2C,2D,2E,2F,2G,6A,6B,6C,6D,6E,6F,6G-Tetradeca-O-methyl-β-cyclodextrin
  • Tetradecakis-2,6-O-methylcycloheptaamylose
  • Dimethyl-β-cyclodextrin
  • 2A,6A-Di-O-methyl-β-cyclodextrin
  • Tetradeca-O-methyl-β-cyclodextrin
  • Heptakis(2,6-di-O-methyl)-β-cyclodextrin
  • 2,6-Di-O-methyl-β-cyclodextrin
  • Dimeb
  • 2,6-Dimethyl-β-cyclodextrin
  • Dimeb 50
  • Beta W 7M1.8
  • Hepta-(2,6-di-oxy-methyl)-β-cyclodextrin

Work with Di-O-methyl-β-cyclodextrin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl β-D-ribofuranoside7473-45-244 % similar Methyl 4,6-O-benzylidene-α-D-glucopyranoside3162-96-743 % similar Methyl β-D-galactopyranoside1824-94-843 % similar Methyl-α-D-galactose3396-99-443 % similar Methyl α-D-mannopyranoside617-04-943 % similar Methyl β-D-glucopyranoside709-50-243 % similar Methyl α-D-glucopyranoside97-30-343 % similar α-Cyclodextrin10016-20-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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