Summary

IMPPAT Phytochemical identifier: IMPHY012200

Phytochemical name: 2,5-Dimethyl-4-methoxy-3(2H)-furanone

Synonymous chemical names:
2,5-di-me-4-ome-3 (dihydro)-furanone, mesifurane

External chemical identifiers:
CID:61325, ChEBI:169411, FDASRS:3241BIM975, SureChEMBL:SCHEMBL2534971, MolPort-003-960-153

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Chemical structure information

SMILES:
COC1=C(C)OC(C1=O)C

InChI:
InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3

InChIKey:
SIMKGHMLPVDSJE-UHFFFAOYSA-N

DeepSMILES:
COC=CC)OCC5=O))C

Functional groups:
COC1=C(C)OCC1=O

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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: 1.19

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Chemical structure download