Octyl β-D-1-thiomaltoside - ≥99%(TLC) , CAS No.148616-91-5

CAS: 148616-91-5 Cat. No.: O465699 Molecular Weight: 470.57 PubChem CID: 11684240

Synonyms

OCTYL BETA-D-THIOMALTOPYRANOSIDE | (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | Octyl beta-D-1-thiomaltoside, >=99.0% (TLC) | DTXSID70470574 | OCTYL BETA-D-1-THIOMAL

Storage

Room temperature

Specifications

Synonyms

OCTYL BETA-D-THIOMALTOPYRANOSIDE | (2R, 3R, 4S, 5S, 6R)-2-[(2R, 3S, 4R, 5R, 6S)-4, 5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol | Octyl beta-D-1-thiomaltoside, >=99.0% (TLC) | DTXSID70470574 | OCTYL BETA-D-1-THIOMAL

Specifications & Purity

≥99%(TLC)

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-octylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: JHBBNAKIOKQRJS-NQXZFOFXSA-N
• INCHI: 1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
• Isomeric SMILES: CCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
• WGK Germany: 3
• PubChem CID: 11684240
• Molecular Weight: 470.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Thioglycosides
• Alternative Parents: O-glycosyl compounds Disaccharides Oxanes Monothioacetals Secondary alcohols Sulfenyl compounds Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Disaccharide - O-glycosyl compound - S-glycosyl compound - Oxane - Monothioacetal - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Polyol - Organosulfur compound - Hydrocarbon derivative - Alcohol - Primary alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-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: 470.600 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 470.219 Da
• Monoisotopic Mass: 470.219 Da
• Topological Polar Surface Area: 195.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 501.000
• 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