Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018049

Phytochemical name: 5,5,8A-Trimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene

Synonymous chemical names:
5,5,8a-Trimethyl-3,5,6,7,8,8a-hexahydro-2H-chromene

External chemical identifiers:
CID:CID_580068

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Chemical structure information

SMILES:
CC1(C)CCCC2(C1=CCCO2)C

InChI:
InChI=1S/C12H20O/c1-11(2)7-5-8-12(3)10(11)6-4-9-13-12/h6H,4-5,7-9H2,1-3H3

InChIKey:
IKVLZMXNHQYWMF-UHFFFAOYSA-N

DeepSMILES:
CCC)CCCCC6=CCCO6)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2OCC1

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: Benzopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Himachalane sesquiterpenoids

NP-Likeness score: 1.941

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Chemical structure download