chempirical

4-Methoxyphenylglucoside

C13H18O7CAS 6032-32-2286.28 g/mol

Open in Covalent MOL file
OOOOHOHHOHO
AcetalAlcoholEther

Properties

Molecular formula
C13H18O7
Molar mass
286.28 g/mol
Exact mass
286.1053 Da
Melting point
158–160 °C
logP
-1.13Crippen estimate
Polar surface area
108.6 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
4
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
6032-32-2
SMILES
COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey
SIXFVXJMCGPTRB-UJPOAAIJSA-N
InChI
InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • Methylarbutin
  • β-D-Glucopyranoside, 4-methoxyphenyl
  • Glucopyranoside, p-methoxyphenyl, β-D-
  • 4-Methoxyphenyl β-D-glucopyranoside
  • p-Methoxyphenyl β-D-glucoside
  • p-Methoxyphenyl β-D-glucopyranoside
  • Methylhydroquinone glucoside

Work with 4-Methoxyphenylglucoside

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.

4-Methoxyphenyl beta-D-galactopyranoside3150-20-7Diastereomer

Similar compounds

(-)-Syringaresinol diglucoside66791-77-352 % similar (+)-Piresil-4-O-beta-D-glucopyraside69251-96-347 % similar (-)-Syringaresinol-4-O-beta-D-glucopyranoside137038-13-247 % similar (2S,3R,4S,5S,6R)-2-((6-Chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol159954-28-644 % similar (2Rs)-lotaustralin1973415-50-738 % similar (2Z)-2-[(4S,6R)-4-Hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile67765-58-633 % similar (4-Methoxyphenyl)acetic acid104-01-833 % similar (4-Methoxyphenyl)acetamide6343-93-733 % similar

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

Same formula

Salicin138-52-3 Homoarbutin25712-94-1 Gastrodin62499-27-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook