Volemitol , CAS No.488-38-0

CAS: 488-38-0 Cat. No.: V1349454 Summenformel: C₇H₁₆O₇ Molekulargewicht: 212.2 PubChem CID: 441439

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Namen und Kennungen

Kanonisches Lächeln

C(C(C(C(C(C(CO)O)O)O)O)O)O

IUPAC Name

(2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol

InChIKey

OXQKEKGBFMQTML-KVTDHHQDSA-N

INCHI

1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1

Isomere SMILES

C([C@H]([C@H](C([C@@H]([C@@H](CO)O)O)O)O)O)O

PubChem CID

441439

Molekulargewicht

212.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar alcohols
• Alternative Parents: Monosaccharides Secondary alcohols Polyols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sugar alcohol - Monosaccharide - Secondary alcohol - Polyol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
• External Descriptors: heptitol

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: 212.200 g/mol
• XLogP3: -3.700
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 212.09 Da
• Monoisotopic Mass: 212.09 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 137.000
• 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