Benzyl-2-acetamido-4,6-O-benzylidene-2-deoxy-α-D-glucopyranoside - ≥97%(HPLC), sum of enantiomers , CAS No.13343-63-0

CAS: 13343-63-0 Cat. No.: B167001 Molecular Weight: 399.44 Beilstein Registry Number: 55951 PubChem CID: 2735220

GRADE & PURITY ≥97%(HPLC), sum of enantiomers

Synonyms

benzyl 2-acetamido-4,6-o-benzylidene-2-deoxy-a-d-glcopyranoside | Maybridge1_006454 | AKOS005609228 | N-[(4AR,6S,7R,8R,8AS)-6-(BENZYLOXY)-8-HYDROXY-2-PHENYL-HEXAHYDRO-2H-PYRANO[3,2-D][1,3]DIOXIN-7-YL]ACETAMIDE | BENZYL-2-ACETAMIDO-4,6-O-BENZYLIDENE-2-DEOX

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

benzyl 2-acetamido-4, 6-o-benzylidene-2-deoxy-a-d-glcopyranoside | Maybridge1_006454 | AKOS005609228 | N-[(4AR, 6S, 7R, 8R, 8AS)-6-(BENZYLOXY)-8-HYDROXY-2-PHENYL-HEXAHYDRO-2H-PYRANO[3, 2-D][1, 3]DIOXIN-7-YL]ACETAMIDE | BENZYL-2-ACETAMIDO-4, 6-O-BENZYLIDENE-2-DEOX

Specifications & Purity

≥97%(HPLC), sum of enantiomers

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 504761247
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761247
• Canonical Smiles: CC(=O)NC1C(C2C(COC(O2)C3=CC=CC=C3)OC1OCC4=CC=CC=C4)O
• IUPAC Name: N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• InChIKey: NXGXFAKJUWEFEC-NVZUTRPHSA-N
• 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
• Isomeric SMILES: CC(=O)N[C@@H]1[C@H]([C@H]2[C@@H](COC(O2)C3=CC=CC=C3)O[C@@H]1OCC4=CC=CC=C4)O
• WGK Germany: 3
• PubChem CID: 2735220
• Molecular Weight: 399.44
• Beilstein: 55951

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyranodioxins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyranodioxins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranodioxins
• Alternative Parents: Oxanes Monosaccharides Benzene and substituted derivatives 1,3-dioxanes Acetamides Secondary carboxylic acid amides Secondary alcohols Oxacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranodioxin - Meta-dioxane - Monocyclic benzene moiety - Monosaccharide - Oxane - Benzenoid - Acetamide - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Oxacycle - Carboxylic acid derivative - Acetal - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 399.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 399.168 Da
• Monoisotopic Mass: 399.168 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 533.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1