chempirical

Arbutin

C12H16O7CAS 497-76-7272.25 g/mol

Open in Covalent MOL file
HOOOOHOHOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C12H16O7
Molar mass
272.25 g/mol
Exact mass
272.0896 Da
Melting point
199.5 °C
logP
-1.43Crippen estimate
Polar surface area
119.6 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
3
Stereocentres
R, S, R, S, Sin SMILES atom order

Identifiers

CAS number
497-76-7
SMILES
OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
BJRNKVDFDLYUGJ-RMPHRYRLSA-N
InChI
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1

Weigh it out

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

Names and synonyms

15 names · show all
  • β-D-Glucopyranoside, 4-hydroxyphenyl
  • Glucopyranoside, p-hydroxyphenyl, β-D-
  • 4-Hydroxyphenyl β-D-glucopyranoside
  • Ursin
  • p-Hydroxyphenyl β-D-glucoside
  • p-Hydroxyphenyl β-D-glucopyranoside
  • Hydroquinone β-D-glucopyranoside
  • Arbutine
  • Uvasol
  • β-Arbutin
  • Hydroquinone glucose
  • Arbutoside
  • NSC 4036
  • Arbutyne
  • p-Arbutin

Work with Arbutin

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-glucopyranoside1464-44-475 % similar Phenyl β-D-galactopyranoside2818-58-875 % similar Phenyl α-D-glucopyranoside4630-62-075 % similar Methylarbutin6032-32-274 % similar Gastrodin62499-27-874 % similar Piceid27208-80-667 % similar Salidroside10338-51-965 % similar 2-Naphthalenyl β-D-galactopyranoside33993-25-864 % similar

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

Same formula

Tri-O-acetyl-D-glucal2873-29-2 Tri-O-acetyl-D-galactal4098-06-0 α-Arbutin84380-01-8

Elsewhere

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