chempirical

Raspberry ketone β-D-glucoside

C16H22O7CAS 38963-94-9326.35 g/mol

Open in Covalent MOL file
OOOOHOHHOHO
AcetalAlcoholEtherKetone

Properties

Molecular formula
C16H22O7
Molar mass
326.35 g/mol
Exact mass
326.1366 Da
logP
-0.61Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
6
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
38963-94-9
SMILES
CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey
IDONYWHRKBUDOR-IBEHDNSVSA-N
InChI
InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1

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

Names and synonyms

5 names
  • 2-Butanone, 4-[4-(β-D-glucopyranosyloxy)phenyl]-
  • 4-[4-(β-D-Glucopyranosyloxy)phenyl]-2-butanone
  • (4-Hydroxyphenyl)-2-butanone β-D-glucoside
  • Raspberry ketone β-D-glucopyranoside
  • 4-(4′-Hydroxylphenyl)-2-butanone 4′-O-glucopyranoside

Work with Raspberry ketone β-D-glucoside

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

Picein530-14-366 % similar Gastrodin62499-27-864 % similar Methylarbutin6032-32-260 % similar Arbutin497-76-760 % similar α-Arbutin84380-01-860 % similar Trilobatin4192-90-958 % similar Phenyl β-D-glucopyranoside1464-44-457 % similar Phenyl β-D-galactopyranoside2818-58-857 % similar

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

Elsewhere

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