Summary

IMPPAT Phytochemical identifier: IMPHY016941

Phytochemical name: 5-(Hydroxymethyl)-1,6,6-trimethylbicyclo[2.1.1]hexan-2-one

Synonymous chemical names:
5-hydroxymethyl-1,6,6-trimethylbicyclo[2.1.1]hexan-2-one

External chemical identifiers:
CID:101638096

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Chemical structure information

SMILES:
OCC1C2CC(=O)C1(C2(C)C)C

InChI:
InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)7(6)5-11/h6-7,11H,4-5H2,1-3H3

InChIKey:
MKYPMAXOCHCQNL-UHFFFAOYSA-N

DeepSMILES:
OCCCCC=O)C5C5C)C))C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC1C2

Scaffold Graph/Node level:
OC1CC2CC1C2

Scaffold Graph level:
CC1CC2CC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Camphane monoterpenoids

NP-Likeness score: 2.194

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Chemical structure download