Summary

IMPPAT Phytochemical identifier: IMPHY000285

Phytochemical name: Umbelactone

Synonymous chemical names:
umbelactone, umbelactone(4-hydroxymethyl-3-methylbut-2-en-4,7-olide)

External chemical identifiers:
CID:11007914

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Chemical structure information

SMILES:
CC1=CC(=O)O[C@H]1CO

InChI:
InChI=1S/C6H8O3/c1-4-2-6(8)9-5(4)3-7/h2,5,7H,3H2,1H3/t5-/m0/s1

InChIKey:
OUPXLQOHVPEXME-YFKPBYRVSA-N

DeepSMILES:
CC=CC=O)O[C@H]5CO

Functional groups:
CC1=CC(=O)OC1, CO

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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: 2.779

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Chemical structure download