Summary

IMPPAT Phytochemical identifier: IMPHY008166

Phytochemical name: 3-Hydroxy-4,5-dimethylfuran-2(5H)-one

Synonymous chemical names:
45-dimethyl-3-hydroxy-25h-furanone, sotolone

External chemical identifiers:
CID:62835, ChEMBL:CHEMBL3185688, ChEBI:67890, FDASRS:T62RL2NEGW, SureChEMBL:SCHEMBL246671, MolPort-003-960-150

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Chemical structure information

SMILES:
CC1OC(=O)C(=C1C)O

InChI:
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3

InChIKey:
UNYNVICDCJHOPO-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)C=C5C))O

Functional groups:
CC1=C(O)C(=O)OC1

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCCO1

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-Likeness score: 1.383

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Chemical structure download