Cellobial - ≥98% , CAS No.490-51-7

CAS: 490-51-7 Cat. No.: C951429 Formula: C₁₂H₂₀O₉ Molecular Weight: 308.2818 PubChem CID: 3081373

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=COC(C(C1O)OC2C(C(C(C(O2)CO)O)O)O)CO
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: HNXRLRRQDUXQEE-SVXPYECESA-N
• INCHI: 1S/C12H20O9/c13-3-6-8(16)9(17)10(18)12(20-6)21-11-5(15)1-2-19-7(11)4-14/h1-2,5-18H,3-4H2/t5-,6-,7-,8-,9+,10-,11+,12+/m1/s1
• Isomeric SMILES: C1=CO[C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO
• PubChem CID: 3081373
• Molecular Weight: 308.2818

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: Oxanes Monosaccharides Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: O-glycosyl compound - Oxane - Monosaccharide - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Hydrocarbon derivative - Primary alcohol - Alcohol - 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

• Molecular Weight: 308.280 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 308.111 Da
• Monoisotopic Mass: 308.111 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 363.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 490-51-7, the molecular formula is C12H20O9, and the molecular weight is 308.2818 g/mol. InChIKey HNXRLRRQDUXQEE-SVXPYECESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.