precursor

Showing entry for 3-Hydroxy-4,5-dimethylfuran-2-one

Identification

PhytoHub ID
PHUB002519
Name
3-Hydroxy-4,5-dimethylfuran-2-one
Systematic Name
Not Available
Synonyms
  • 3-Hydroxy-4,5-dimethyl-2(5H)-furanone
  • 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one
  • sotolone
CAS Number
Not Available
Average Mass
128.127
Monoisotopic Mass
128.047344118
Chemical Formula
C6H8O3
IUPAC Name
3-hydroxy-4,5-dimethyl-2,5-dihydrofuran-2-one
InChI Key
UNYNVICDCJHOPO-UHFFFAOYNA-N
InChI Identifier
InChI=1/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
SMILES
CC1OC(=O)C(O)=C1C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.18e+02 g/l
LogS (ALOGPS)
0.23
LogP (ALOGPS)
-0.14
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
46.53
Refractivity
31.915599999999998
Polarizability
12.34820309554324
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.0517646399019753
pKa (strongest acidic)
8.545224050591615
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Not Available
Class
Not Available
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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