Octahydroindolizine-1,6,7,8-tetrol , CAS No.142393-60-0

CAS: 142393-60-0 Cat. No.: O1047642 Molecular Weight: 189.210

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN2CC(C(C(C2C1O)O)O)O
• IUPAC Name: 1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
• InChIKey: JDVVGAQPNNXQDW-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2
• Molecular Weight: 189.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indolizidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indolizidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolizidines
• Alternative Parents: Piperidines N-alkylpyrrolidines Trialkylamines Secondary alcohols 1,2-aminoalcohols Polyols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Indolizidine - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Azacycle - Polyol - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.
• 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: 189.210 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 189.1 Da
• Monoisotopic Mass: 189.1 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1