Summary

IMPPAT Phytochemical identifier: IMPHY010017

Phytochemical name: 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one

Synonymous chemical names:
8,9-dehydrotheaspirone

External chemical identifiers:
CID:6428985

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Chemical structure information

SMILES:
O=C1CC2(OC1C)C(=CC=CC2(C)C)C

InChI:
InChI=1S/C13H18O2/c1-9-6-5-7-12(3,4)13(9)8-11(14)10(2)15-13/h5-7,10H,8H2,1-4H3

InChIKey:
XGVYEIAYIQAWHE-UHFFFAOYSA-N

DeepSMILES:
O=CCCOC5C)))C=CC=CC6C)C)))))C

Functional groups:
CC(C)=O, CC1=CC=CCC1, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1COC2(C=CC=CC2)C1

Scaffold Graph/Node level:
OC1COC2(CCCCC2)C1

Scaffold Graph level:
CC1CCC2(CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 1.784

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Chemical structure download