Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012199

Phytochemical name: Cycloionone

Synonymous chemical names:
2,5,5,8a-tetramethyl-6,7,8,8a-tetrahydro-5h-1-benzopyran

External chemical identifiers:
CID:CID_110664, FDASRS:9Q35X5W89M, SureChEMBL:SCHEMBL20319945

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Chemical structure information

SMILES:
CC1=CC=C2C(O1)(C)CCCC2(C)C

InChI:
InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h6-7H,5,8-9H2,1-4H3

InChIKey:
KYOSLSFHZKIUEM-UHFFFAOYSA-N

DeepSMILES:
CC=CC=CCO6)C)CCCC6C)C

Functional groups:
CC1=CC=C(C)OC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=COC2CCCCC2=C1

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 1.849

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Chemical structure download