Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018261

Phytochemical name: Acetic acid, 3-hydroxy-6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl ester

Synonymous chemical names:
Acetic acid, 3-hydroxy-6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl ester

External chemical identifiers:
CID:CID_540542

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Chemical structure information

SMILES:
CC(=O)OC1CC2(C)CCC(CC2=C(C1O)C)C(=C)C

InChI:
InChI=1S/C17H26O3/c1-10(2)13-6-7-17(5)9-15(20-12(4)18)16(19)11(3)14(17)8-13/h13,15-16,19H,1,6-9H2,2-5H3

InChIKey:
JXXVHTJIXXYVGO-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCC)CCCCC6=CC%10O))C))))C=C)C

Functional groups:
COC(C)=O, CC(=C(C)C)C, CO, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.54

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Chemical structure download