Glucovanillin

C14H18O8CAS 494-08-6314.29 g/mol

Open in Covalent MOL file
OOOOHOHOHOOH
AcetalAlcoholAldehydeEther

Properties

Molecular formula
C14H18O8
Molar mass
314.29 g/mol
Exact mass
314.1002 Da
Melting point
189 °C
logP
-1.31Crippen estimate
Polar surface area
125.7 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
5
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
494-08-6
SMILES
COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
LPRNQMUKVDHCFX-RKQHYHRCSA-N
InChI
InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

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Names and synonyms

8 names
  • Benzaldehyde, 4-(β-D-glucopyranosyloxy)-3-methoxy-
  • Avenein
  • 4-(β-D-Glucopyranosyloxy)-3-methoxybenzaldehyde
  • Vanillin β-D-glucopyranoside
  • Vanilloside
  • Vanillin glucoside
  • Vanillin-4-O-β-D-glucopyranoside
  • Vanillin-O-β-D-glucopyranoside

Work with Glucovanillin

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

Coniferin531-29-374 % similar Rhapontigenin 3'-O-glucoside94356-22-666 % similar Helicide80154-34-364 % similar Phillyrin487-41-260 % similar Helicin618-65-558 % similar Syringin118-34-358 % similar Scopolin531-44-256 % similar Rhaponticin155-58-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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