2-Deoxy-scyllo-inosose , CAS No.78963-40-3

CAS: 78963-40-3 Cat. No.: D941435 PubChem CID: 10583108

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

C1C(C(C(C(C1=O)O)O)O)O

IUPAC Name

(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclohexan-1-one

InChIKey

GZYCZKBRQBKGJW-FSZQNWAESA-N

INCHI

1S/C6H10O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-7,9-11H,1H2/t2-,4+,5-,6-/m1/s1

Isomere SMILES

C1[C@H]([C@@H]([C@H]([C@@H](C1=O)O)O)O)O

Alternative CAS-Nummer

78963-40-3

PubChem CID

10583108

MeSH-Eintrag

2-deoxy-scyllo-inosose;2-deoxyinosose

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols
        • Ebene5 Cyclic alcohols and derivatives
          • Ebene6 Cyclitols and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Cyclic alcohols and derivatives
• Direct Parent: Cyclitols and derivatives
• Alternative Parents: Secondary alcohols Cyclic ketones Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclitol or derivatives - Cyclic ketone - Secondary alcohol - Ketone - Polyol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom.
• External Descriptors: tetrahydroxycyclohexanone

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 162.140 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 162.053 Da
• Monoisotopic Mass: 162.053 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 168.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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