(2R,4S)-2-Methyl-2,4-dihydroxydihydrofuran-3-one (ECMDB21099) (M2MDB001508)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version2.0
Creation Date2012-07-30 14:54:37 -0600
Update Date2019-04-18 09:58:58 -0600
Secondary Accession Numbers
  • ECMDB21099
Identification
Name:(2R,4S)-2-Methyl-2,4-dihydroxydihydrofuran-3-one
Description(2r,4s)-2-methyl-2,4-dihydroxydihydrofuran-3-one belongs to the class of Furanones. These are compounds containing a furan ring bearin a ketone group. (inferred from compound structure)
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms:
  • (S)-DHMF
  • pro-AI-2 (vibrio)
Chemical Formula:C5H8O4
Weight:Average: 132.1146
Monoisotopic: 132.042258744
InChI Key:CCVJVKWZZMMBHB-UCORVYFPSA-N
InChI:InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5-/m0/s1
CAS number:869748-29-8
IUPAC Name:(2R,4S)-2,4-dihydroxy-2-methyloxolan-3-one
Traditional IUPAC Name:(2R,4S)-2,4-dihydroxy-2-methyloxolan-3-one
SMILES:C[C@]1(O)OC[C@H](O)C1=O
Chemical Taxonomy
Description belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentFuranones
Alternative Parents
Substituents
  • 3-furanone
  • Acyloin
  • Tetrahydrofuran
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Hemiacetal
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility922 g/LALOGPS
logP-1.4ALOGPS
logP-0.66ChemAxon
logS0.84ALOGPS
pKa (Strongest Acidic)10.46ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.33 m³·mol⁻¹ChemAxon
Polarizability11.76 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
Water + (2R,4S)-2-Methyl-2,4-dihydroxydihydrofuran-3-one > (2R,4S)-2-Methyl-2,3,3,4-tetrahydroxytetrahydrofuran
4,5-Dihydroxy-2,3-pentanedione > (2R,4S)-2-Methyl-2,4-dihydroxydihydrofuran-3-one
SMPDB Pathways:
Quorum SensingPW000836 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:Not Available
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID71316
HMDB IDNot Available
Pubchem Compound ID10240835
Kegg IDNot Available
ChemSpider ID28533529
Wikipedia IDNot Available
BioCyc IDNot Available