Summary

IMPPAT Phytochemical identifier: IMPHY009571

Phytochemical name: 10-Acetoxy-8,9-epoxythymol isobutyrate

Synonymous chemical names:
10-acetoxy-89-epoxythymol isobutyrate

External chemical identifiers:
CID:129165

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Chemical structure information

SMILES:
CC(=O)OCC1OC1c1ccc(cc1OC(=O)C(C)C)C

InChI:
InChI=1S/C16H20O5/c1-9(2)16(18)21-13-7-10(3)5-6-12(13)15-14(20-15)8-19-11(4)17/h5-7,9,14-15H,8H2,1-4H3

InChIKey:
CHFWFMPGEYPRST-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCOC3cccccc6OC=O)CC)C))))))C

Functional groups:
COC(C)=O, cC1OC1C, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CO2)cc1

Scaffold Graph/Node level:
C1CCC(C2CO2)CC1

Scaffold Graph level:
C1CCC(C2CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.009

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Chemical structure download