D-Cellobiose octaacetate - ≥98% , CAS No.5346-90-7

CAS: 5346-90-7 Cat. No.: C107894 Formula: C₂₈H₃₈O₁₉ Molecular Weight: 678.59 Beilstein Registry Number: 79280 EC Number: 226-304-5

GRADE & PURITY ≥98%

Synonyms

A-D-Cellobiose octaacetate | (2S,3R,4S,5R,6R)-6-(acetoxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triyl triacetate | 1,2,2',3,3',4',6,6'-OCTA-O-ACETYL-BETA MALTOSE | Q-200286 | Ce

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A-D-Cellobiose octaacetate | (2S,3R,4S,5R,6R)-6-(acetoxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triyl triacetate | 1,2,2',3,3',4',6,6'-OCTA-O-ACETYL-BETA MALTOSE | Q-200286 | Ce

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488187409

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187409

Canonical Smiles

CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

IUPAC Name

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

InChIKey

WOTQVEKSRLZRSX-HYSGBLIFSA-N

INCHI

1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28+/m1/s1

Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

WGK Germany

3

Molecular Weight

678.59

Beilstein

79280

Reaxy-Rn

22893699

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22893699&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 O-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: Disaccharides Oxanes Carboxylic acid esters Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: O-glycosyl compound - Disaccharide - Oxane - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Acetal - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
• 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

• x_specific_rotation: 40 ° (C=6, CHCl3)
• x_melt_point_char: 224-226°C
• Molecular Weight: 678.600 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 20
• Exact Mass: 678.201 Da
• Monoisotopic Mass: 678.201 Da
• Topological Polar Surface Area: 238.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1