Summary

IMPPAT Phytochemical identifier: IMPHY005803

Phytochemical name: Furaneol

Synonymous chemical names:
2,5-dimethyl-4-hydroxy-3( 2h)-furanone, 2,5-dimethyl-4-hydroxy-3(2h)-furanone, 4-hydroxy-25-dimethyl-32h-furanone, furaneol, unknown (furaneol analogue)

External chemical identifiers:
CID:19309, ChEMBL:CHEMBL3186302, ChEBI:76247, FDASRS:20PI8YZP7A, SureChEMBL:SCHEMBL57008, MolPort-003-930-008

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Chemical structure information

SMILES:
CC1OC(=C(C1=O)O)C

InChI:
InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3

InChIKey:
INAXVXBDKKUCGI-UHFFFAOYSA-N

DeepSMILES:
CCOC=CC5=O))O))C

Functional groups:
CC1=C(O)C(=O)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=COC1

Scaffold Graph/Node level:
OC1CCOC1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: 4-pyrone derivatives

NP-Likeness score: 1.156

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Chemical structure download