Summary

IMPPAT Phytochemical identifier: IMPHY004555

Phytochemical name: 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

Synonymous chemical names:
1,8-dehydro cineol, 1,8-dihydro-cineole, 1,8-epoxy-p-menth-2-ene, 2,3-dehydro- 1,8-cineole, 2,3-dehydro-1,8-cineole, 2,3-dihydro-1,8-cineole, 2,3dehydro-1,8 cineole, 2,3dehydro-1,8-cineole, 2.3-dehydro-1.8-cineole, dehydro 1,8-cineole, dehydro- 1,8-cineole, dehydro-1,8 -cineole, dehydro-1,8-cineol, dehydro-1,8-cineole, dehydrocineole

External chemical identifiers:
CID:523035, ChEBI:167365

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Chemical structure information

SMILES:
CC12CCC(C=C1)C(O2)(C)C

InChI:
InChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3

InChIKey:
LOOYOTLEOHYYOV-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=C6))CO6)C)C

Functional groups:
CC=CC, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC1CO2

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: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 3.064

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Chemical structure download