Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018272

Phytochemical name: 1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone

Synonymous chemical names:
1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone

External chemical identifiers:
CID:CID_534313

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Chemical structure information

SMILES:
COC1=C2CCCCC2CCC1=O

InChI:
InChI=1S/C11H16O2/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h8H,2-7H2,1H3

InChIKey:
BNANBAKHPCHNTA-UHFFFAOYSA-N

DeepSMILES:
COC=CCCCCC6CCC%10=O

Functional groups:
COC(=C(C)C)C(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2CC1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 1.043

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Chemical structure download