α-Arbutin

C12H16O7CAS 84380-01-8272.25 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
205–208 °C
logP
-1.43Crippen estimate
Polar surface area
119.6 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
3
Stereocentres
R, R, R, S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
84380-01-8
SMILES
OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
BJRNKVDFDLYUGJ-ZIQFBCGOSA-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

3 names
  • α-D-Glucopyranoside, 4-hydroxyphenyl
  • 4-Hydroxyphenyl α-D-glucopyranoside
  • Hydroquinone O-α-D-glucopyranoside

Work with α-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Arbutin497-76-7Diastereomer

Similar compounds

Phenyl β-D-glucopyranoside1464-44-475 % similar Phenyl β-D-galactopyranoside2818-58-875 % similar Phenyl α-D-glucopyranoside4630-62-075 % similar 4-Methoxyphenyl beta-D-galactopyranoside3150-20-774 % similar 4-Aminophenyl-beta-galactoside5094-33-774 % similar 4-Methoxyphenylglucoside6032-32-274 % similar Gastrodin62499-27-874 % similar Helicide80154-34-368 % 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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook