CAS 13343-62-9|N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide|α-D-GlcNAc-1→OCH2Ph|Benzyl N-acetyl-α-D-glucosaminide|N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-4,5-dih...

General Information

Structure

Molecular Formula

C₁₅H₂₁NO₆

Molecular Mass

311.33034

Exact Mass

311.1368874

Charge

InChI

InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15+/m1/s1

InChIKey

SKOZFDIGKDPQBO-RYPNDVFKSA-N

Canonic Smiles

OC[C@H]1O[C@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

Isomeric Smiles

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OCc1ccccc1)CO)O)O

Calculated Properties

JChem

Acid pKa

12.357337

H Acceptors

H Donor

LogD (pH = 5.5)

-0.8529751

LogD (pH = 7.4)

-0.8529792

Log P

-0.8529748

Molar Refractivity

76.3885

Polarizability

30.718012

Polar Surface Area

108.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

α-D-GlcNAc-1→OCH2PhBenzyl N-acetyl-α-D-glucosaminideBenzyl 2-acetamido-2-deoxy-α-D-glucopyranosidePhenylmethyl 2-(Acetylamino)-2-deoxy-α-D-glucopyranosideBenzyl 2-Acetamido-2-deoxy-α-D-glucopyranoside

IUPAC name

N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

IUPAC Traditional name

N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Names and Identifiers

Registration numbers

CAS Number

13343-62-9

MDL Number

MFCD00070371

PubChem SID

162225889