Summary

IMPPAT Phytochemical identifier: IMPHY017785

Phytochemical name: 2,5-Dimethyl-3(2H)-furanone

Synonymous chemical names:
2,5-dimethyl-3(2h)-furanone

External chemical identifiers:
CID:85730, ChEBI:173375, FDASRS:73O869QGB2, SureChEMBL:SCHEMBL1114753, MolPort-000-145-867

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Chemical structure information

SMILES:
CC1=CC(=O)C(O1)C

InChI:
InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3

InChIKey:
ASOSVCXGWPDUGN-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CO5)C

Functional groups:
CC1=CC(=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: 1.885

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Chemical structure download