Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018271

Phytochemical name: 2-Oxabicyclo(2.2.2)octan-6-one, 1,3,3-trimethyl-, (1R,4S)-

Synonymous chemical names:
2-Oxabicyclo(2.2.2)octan-6-one, 1,3,3-trimethyl-, (1R,4S)-

External chemical identifiers:
CID:CID_112203

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Chemical structure information

SMILES:
O=C1CC2CCC1(C)OC2(C)C

InChI:
InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3

InChIKey:
CCBAAZXPXFYPBE-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC6C)OC6C)C

Functional groups:
CC(=O)C, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC1OC2

Scaffold Graph/Node level:
OC1CC2CCC1OC2

Scaffold Graph level:
CC1CC2CCC1CC2

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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: 2.121

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Chemical structure download