Summary

IMPPAT Phytochemical identifier: IMPHY016458

Phytochemical name: alpha-Angelica lactone

Synonymous chemical names:
5-methyl-2(3h)-furanone (α-angelica lactone), alpha-angelicalactone

External chemical identifiers:
CID:11559, ChEMBL:CHEMBL478640, ChEBI:36433, ZINC:ZINC000001596395, FDASRS:29CRF6L9C5, SureChEMBL:SCHEMBL782717, MolPort-003-940-314

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Chemical structure information

SMILES:
O=C1CC=C(O1)C

InChI:
InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3

InChIKey:
QOTQFLOTGBBMEX-UHFFFAOYSA-N

DeepSMILES:
O=CCC=CO5)C

Functional groups:
CC1=CCC(=O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CO1

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: 1.761

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Chemical structure download