Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001629

Phytochemical name: 1,2-Dehydrosesquicineole

Synonymous chemical names:
1,2-dehydrosesquicineole

External chemical identifiers:
CID:CID_6429153

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Chemical structure information

SMILES:
CC(=CCCC1(C)O[C@]2(C)CCC1=CC2)C

InChI:
InChI=1S/C15H24O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6-7H,5,8-11H2,1-4H3/t14-,15?/m0/s1

InChIKey:
GWHXPRLXLILZQF-MLCCFXAWSA-N

DeepSMILES:
CC=CCCCC)O[C@]C)CCC6=CC6)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC(C1)OC2

Scaffold Graph/Node level:
C1CC2CCC1CO2

Scaffold Graph level:
C1CC2CCC1CC2

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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: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.646

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Chemical structure download