Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110024
Identification
Name: 2-pyrone-4,6-dicarboxylate
Description:A dicarboxylic acid dianion obtained via deprotonation of both carboxy groups of 2-oxo-2H-pyran-4,6-dicarboxylic acid; major species at pH 7.3.
Structure
Thumb
Synonyms:
  • 2-pyrone-4,6-dicarboxylic acid
  • α-pyrone-4,6-dicarboxylate
  • α-pyrone-4,6-dicarboxylic acid
  • 2-oxo-2H-pyran-4,6-dicarboxylate
Chemical Formula: C7H2O6
Average Molecular Weight: 182.09
Monoisotopic Molecular Weight: 184.000787861
InChI Key: VRMXCPVFSJVVCA-UHFFFAOYSA-L
InChI: InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2
CAS number: Not Available
IUPAC Name:2-oxo-2H-pyran-4,6-dicarboxylate
Traditional IUPAC Name: Not Available
SMILES:C1(OC(=CC(=C1)C([O-])=O)C([O-])=O)(=O)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Pyrans
Sub ClassPyranones and derivatives
Direct Parent Pyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • dicarboxylic acid dianion (CHEBI:58304)
  • a small molecule (CPD-184)
Physical Properties
State: Not Available
Charge:-2
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight182.087 g/molPubChem
XLogP3-AA1.1 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count6 PubChem
Rotatable Bond Count0 PubChem
Exact Mass181.985 g/molPubChem
Monoisotopic Mass181.985 g/molPubChem
Topological Polar Surface Area107 A^2PubChem
Heavy Atom Count13 PubChem
Formal Charge-2 PubChem
Complexity337 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI58304
KEGGC03671
PubChem22483467