chempirical

Salicin

C13H18O7CAS 138-52-3286.28 g/mol

Open in Covalent MOL file
OHOOHOHOHOOH
AcetalAlcoholEther

Properties

Molecular formula
C13H18O7
Molar mass
286.28 g/mol
Exact mass
286.1053 Da
Melting point
207 °C
logP
-1.64Crippen estimate
Polar surface area
119.6 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
138-52-3
SMILES
OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
NGFMICBWJRZIBI-UJPOAAIJSA-N
InChI
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1

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Names and synonyms

10 names
  • β-D-Glucopyranoside, 2-(hydroxymethyl)phenyl
  • 2-(Hydroxymethyl)phenyl β-D-glucopyranoside
  • o-(Hydroxymethyl)phenyl β-D-glucopyranoside
  • Salicine
  • Salicoside
  • Salicyl alcohol glucoside
  • Saligenin β-D-glucopyranoside
  • 1-β-D-Glucosyloxy-2-hydroxymethylbenzene
  • D-Salicin
  • NSC 5751

Work with Salicin

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

Phenyl β-D-glucopyranoside1464-44-463 % similar Phenyl β-D-galactopyranoside2818-58-863 % similar Phenyl α-D-glucopyranoside4630-62-063 % similar Helicin618-65-563 % similar 2-Nitrophenyl β-D-glucopyranoside2816-24-263 % similar Ortho-nitrophenyl-β-galactoside369-07-363 % similar 1H-Indol-3-yl beta-D-galactopyranoside126787-65-358 % similar Indican487-60-558 % similar

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

Same formula

Methylarbutin6032-32-2 Gastrodin62499-27-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia