Quebrachitol

C7H14O6CAS 642-38-6194.18 g/mol

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OHOOHOHOHHO
AlcoholEther

Properties

Molecular formula
C7H14O6
Molar mass
194.18 g/mol
Exact mass
194.0790 Da
Density
1.54 g/mL
Melting point
192–193 °C
logP
-3.18Crippen estimate
Polar surface area
110.4 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
1
Stereocentres
R, R, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
642-38-6
SMILES
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
DSCFFEYYQKSRSV-FIZWYUIZSA-N
InChI
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1

Weigh it out

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

Names and synonyms

11 names
  • L-Chiro-Inositol, 2-O-methyl-
  • Inositol, 2-O-methyl-, L-chiro-
  • Inositol, 2-O-methyl-
  • 2-O-Methyl-L-chiro-inositol
  • L-Quebrachitol
  • Quebrachitol, (-)-
  • L-(-)-2-O-Methylinositol
  • Quebrachit
  • (-)-Quebrachitol
  • NSC 26254
  • Brahol

Work with Quebrachitol

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Pinitol10284-63-6Diastereomer Sequoyitol523-92-2Diastereomer

Similar compounds

Conduritol B epoxide6090-95-550 % similar Methyl alpha-L-fucopyranoside14687-15-142 % similar Scyllo-Inositol488-59-540 % similar 1D-Chiro-inositol643-12-940 % similar Hexahydroxycyclohexane6917-35-740 % similar Inositol87-89-840 % similar Propylene glycol monomethyl ether1320-67-839 % similar Di-O-methyl-β-cyclodextrin51166-71-339 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-O-Methyl-α-D-glucopyranose13224-94-7 Methyl beta-D-galactopyranoside1824-94-8 Methyl alpha-D-galactopyranoside3396-99-4 Methyl alpha-D-mannopyranoside617-04-9 Methyl β-D-glucopyranoside709-50-2 Methyl D-galactopyranoside93302-26-2

Elsewhere

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