(2S,3R,4S,5S,6R)-2-((6-Chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

C14H16ClNO6CAS 159954-28-6329.73 g/mol

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ClHNOOHOOHOHOH
AcetalAlcoholAryl halideEther

Properties

Molecular formula
C14H16ClNO6
Molar mass
329.73 g/mol
Exact mass
329.0666 Da
logP
0.00Crippen estimate
Polar surface area
115.2 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
3
Stereocentres
S, R, 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
159954-28-6
SMILES
C1=CC2=C(C=C1Cl)NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChIKey
OQWBAXBVBGNSPW-RKQHYHRCSA-N
InChI
InChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11-,12+,13-,14-/m1/s1

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Names and synonyms

1 names
  • 6-Chloro-3-indolyl-beta-D-galactopyranoside

Work with (2S,3R,4S,5S,6R)-2-((6-Chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

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.

6-Chloro-1H-indol-3-yl β-D-galactopyranoside138182-21-5Diastereomer

Similar compounds

1H-Indol-3-yl beta-D-galactopyranoside126787-65-370 % similar Indoxyl-beta-D-glucoside487-60-570 % similar 5-Bromo-6-chloro-1H-indol-3-yl hexopyranoside93863-88-866 % similar 5-Bromo-3-indolyl-beta-galactoside97753-82-765 % similar X-Alpha-Gal107021-38-559 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-259 % similar 5-Bromo-4-chloro-3-indolyl beta-D-glucopyranoside15548-60-459 % similar X-Gal7240-90-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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