chempirical

Methylarbutin

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

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

6 names
  • 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 Methylarbutin

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

Arbutin497-76-774 % similar α-Arbutin84380-01-874 % similar Phenyl β-D-glucopyranoside1464-44-471 % similar Phenyl β-D-galactopyranoside2818-58-871 % similar Phenyl α-D-glucopyranoside4630-62-071 % similar Picein530-14-364 % similar 2-Naphthalenyl β-D-galactopyranoside33993-25-861 % similar P-Nitrophenyl α-D-mannopyranoside10357-27-461 % similar

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

Same formula

Salicin138-52-3 Gastrodin62499-27-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook