Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018254

Phytochemical name: 2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate

Synonymous chemical names:
2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate

External chemical identifiers:
CID:CID_175002

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Chemical structure information

SMILES:
CC(=O)OC1CC2CCC1(C)OC2(C)C

InChI:
InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3

InChIKey:
XRKZFZWIYZDOQO-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCC6C)OC6C)C

Functional groups:
COC, COC(C)=O

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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: 3.157

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Chemical structure download