Summary

IMPPAT Phytochemical identifier: IMPHY013982

Phytochemical name: 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

Synonymous chemical names:
2-hydroxy-1,8-cineole

External chemical identifiers:
CID:529885, SureChEMBL:SCHEMBL10775101

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Chemical structure information

SMILES:
OC1CC2CCC1(C)OC2(C)C

InChI:
InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3

InChIKey:
YVCUGZBVCHODNB-UHFFFAOYSA-N

DeepSMILES:
OCCCCCC6C)OC6C)C

Functional groups:
CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC1CO2

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: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 3.584

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Chemical structure download