Summary

IMPPAT Phytochemical identifier: IMPHY017491

Phytochemical name: Acetic acid, 7-hydroxy-1,3,4,5,6,7-hexahydro-2H-naphthalen-4a-ylmethyl ester

Synonymous chemical names:
(7-hydroxy-1,3,4,5,6,7-hexahydro-4a(2h)-naphthalenyl)methyl acetate

External chemical identifiers:
CID:561029

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Chemical structure information

SMILES:
CC(=O)OCC12CCCCC2=CC(CC1)O

InChI:
InChI=1S/C13H20O3/c1-10(14)16-9-13-6-3-2-4-11(13)8-12(15)5-7-13/h8,12,15H,2-7,9H2,1H3

InChIKey:
GIZDDYRFNKGZNW-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCCC6=CCCC%10))O

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

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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: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.263

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Chemical structure download