chempirical

Picein

C14H18O7CAS 530-14-3298.29 g/mol

Open in Covalent MOL file
OOOOHOHHOHO
AcetalAlcoholEtherKetone

Properties

Molecular formula
C14H18O7
Molar mass
298.29 g/mol
Exact mass
298.1053 Da
Melting point
195.5 °C
logP
-0.93Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
530-14-3
SMILES
CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey
GOZCEKPKECLKNO-RKQHYHRCSA-N
InChI
InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

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

Names and synonyms

9 names
  • Ethanone, 1-[4-(β-D-glucopyranosyloxy)phenyl]-
  • 1-[4-(β-D-Glucopyranosyloxy)phenyl]ethanone
  • Piceoside
  • Ameliaroside
  • p-Hydroxyacetophenone-D-glucoside
  • Salicinerein
  • Salinigrin
  • 4-Acetylphenyl β-D-glucopyranoside
  • p-Hydroxyacetophenone glucoside

Work with Picein

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

Raspberry ketone β-D-glucoside38963-94-966 % similar Methylarbutin6032-32-264 % similar Arbutin497-76-764 % similar α-Arbutin84380-01-864 % similar Phenyl β-D-glucopyranoside1464-44-461 % similar Phenyl β-D-galactopyranoside2818-58-861 % similar Phenyl α-D-glucopyranoside4630-62-061 % similar Gastrodin62499-27-861 % similar

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

Same formula

Pentaerythritol triacrylate3524-68-3

Elsewhere

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