Record Information
Version1.0
Creation date2010-04-08 22:11:44 UTC
Update date2018-05-29 01:17:46 UTC
Primary IDFDB015258
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namexi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one
Descriptionxi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review very few articles have been published on xi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility350 g/LALOGPS
logP-0.61ALOGPS
logP-0.73ChemAxon
logS0.34ALOGPS
pKa (Strongest Acidic)12.51ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.59 m³·mol⁻¹ChemAxon
Polarizability15.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H10O4
IUPAC name3-hydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-4-one
InChI IdentifierInChI=1S/C7H10O4/c1-4-7(10-2)6(9)5(8)3-11-4/h5,8H,3H2,1-2H3
InChI KeyJOWYHBUWSWRYOG-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(C)OCC(O)C1=O
Average Molecular Weight158.1519
Monoisotopic Molecular Weight158.057908808
Classification
Description Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentDihydropyranones
Alternative Parents
Substituents
  • Dihydropyranone
  • Vinylogous ester
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSxi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-9300000000-26fc8c5a18c34598d32aSpectrum
Predicted GC-MSxi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xs-9210000000-4b9973ef8f458af8c732Spectrum
Predicted GC-MSxi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSxi-2,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-754b7e79169b111af9572015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-1900000000-e6cb9dfbb3cd9069154a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btc-9200000000-fc9674e00506fa42fcf32015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-f74ab181e89f4f92a8f32015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-5900000000-fc950e4107a032bfedab2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d1d5636cb40d86cbbfb12015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-d225f02558408035b3d22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6u-6900000000-f350206e5052de0717452021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9200000000-b0b3e216eafb6141c7782021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0900000000-deec679865241f72a4af2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mp-9500000000-dbdeb4f53b324cb99a632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kfw-9000000000-b871619975c1f5ef50ca2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36380
CRC / DFC (Dictionary of Food Compounds) IDGYX07-P:JYX83-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference