chempirical

Phenylmethyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-α-D-glucopyranoside

C22H25NO6CAS 13343-63-0399.44 g/mol

Open in Covalent MOL file
OHNOOOOOH
AcetalAlcoholEther

Properties

Molecular formula
C22H25NO6
Molar mass
399.44 g/mol
Exact mass
399.1682 Da
Melting point
260–262 °C
logP
2.75Crippen estimate
Polar surface area
89.7 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
5
Stereocentres
R, S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
13343-63-0
SMILES
CC(O)=N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O
InChIKey
NXGXFAKJUWEFEC-NVZUTRPHSA-N
InChI
InChI=1S/C22H25NO6/c1-14(24)23-18-19(25)20-17(13-27-21(29-20)16-10-6-3-7-11-16)28-22(18)26-12-15-8-4-2-5-9-15/h2-11,17-22,25H,12-13H2,1H3,(H,23,24)/t17-,18-,19-,20-,21?,22+/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • α-D-Glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-
  • Glucopyranoside, benzyl 2-acetamido-4,6-O-benzylidene-2-deoxy-, α-D-
  • α-D-Glucopyranoside, benzyl 2-acetamido-4,6-O-benzylidene-2-deoxy-
  • Pyrano[3,2-d]-1,3-dioxin, α-D-glucopyranoside deriv.
  • Benzyl 2-acetamido-2-deoxy-4,6-O-benzylidene-α-D-glucopyranoside

Work with Phenylmethyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-α-D-glucopyranoside

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

Phenylmethyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside13343-62-967 % similar Methyl 4,6-O-benzylidene-α-D-glucopyranoside3162-96-753 % similar Benzyl N-acetyl-4,6-O-benzylidenemuramic acid74842-55-051 % similar Phenyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside10139-04-548 % similar 2-Acetamido-4,6-O-benzylidene-2-deoxy-D-glucopyranose29776-43-046 % similar 1,3:4,6-Di-O-benzylidene-D-mannitol28224-73-939 % similar p-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside10139-02-337 % similar p-Nitrophenyl-N-acetyl-β-D-galactosaminide14948-96-037 % similar

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

Same formula

(4S,5R)-3-tert-Butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid196404-55-4 Colchicine64-86-8 Fmoc-9-amino-4,7-dioxanonanoic acid872679-70-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook