Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007209

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

Synonymous chemical names:
2-furanone,2,5-dihydro-3,5-dimethyl

External chemical identifiers:
CID:CID_318158, ChEMBL:CHEMBL253848, ChEBI:CHEBI:173378, SureChEMBL:SCHEMBL691387

---

Chemical structure information

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

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

InChIKey:
SAXRUMLUKZBSTO-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)C=C5)C

Functional groups:
CC1=CCOC1=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Acetogenins

NP-Likeness score: 3.104

---

Chemical structure download