Sucrose - PharmPure™, JP, BP, Ph.Eur., NF , CAS No.57-50-1

CAS: 57-50-1 Cat. No.: S774719 Formula: C₁₂H₂₂O₁₁ Molecular Weight: 342.30 Beilstein Registry Number: 90825 EC Number: 200-334-9

GRADE & PURITY PharmPure™, JP, BP, Ph.Eur., NF

Synonyms

Sucrose|Saccharose|α-D-Glc-(1→2)-β-D-Fru, α-D-Glucopyranosyl β-D-fructofuranoside|β-D-Fructofuranosyl-α-D-glucopyranoside|D(+)-Saccharose|Sugar

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Sucrose | Saccharose | α-D-Glc-(1→2)-β-D-Fru, α-D-Glucopyranosyl β-D-fructofuranoside | β-D-Fructofuranosyl-α-D-glucopyranoside | D(+)-Saccharose | Sugar

Specifications & Purity

PharmPure™, JP, BP, Ph.Eur., NF

Storage

Room temperature

Shipped In

Normal

Grade

BP, JP, NF, Ph.Eur., PharmPure™

Product Line

S774719-GMP-100g

Names and Identifiers

Canonical Smiles

C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

InChIKey

CZMRCDWAGMRECN-UGDNZRGBSA-N

INCHI

1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

Isomeric SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O

WGK Germany

2

RTECS

WN6500000

Molecular Weight

342.30

Beilstein

90825

Reaxy-Rn

11343410

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11343410&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 C-glycosyl compounds Ketals Oxanes Tetrahydrofurans Secondary alcohols Polyols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: O-glycosyl compound - Disaccharide - C-glycosyl compound - Ketal - Oxane - Tetrahydrofuran - 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: Disaccharides

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

• Sensitivity: Moisture sensitive
• Specific Rotation[α]: 66.5 ° (C=26, H2O)
• Melt Point(°C): 185-187℃
• Molecular Weight: 342.300 g/mol
• XLogP3: -3.700
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 342.116 Da
• Monoisotopic Mass: 342.116 Da
• Topological Polar Surface Area: 190.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 395.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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