Summary

IMPPAT Phytochemical identifier: IMPHY009696

Phytochemical name: (1R-(1alpha,4alpha,6alpha)-4,7,7-Trimethylbicyclo(4.1.0)heptan-3-one

Synonymous chemical names:
trans-4-caranone

External chemical identifiers:
CID:107515

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Chemical structure information

SMILES:
C[C@H]1C[C@H]2[C@@H](CC1=O)C2(C)C

InChI:
InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1

InChIKey:
ABSCYWMYRVUUIC-BIIVOSGPSA-N

DeepSMILES:
C[C@H]C[C@H][C@@H]CC6=O)))C3C)C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CC2C1

Scaffold Graph/Node level:
OC1CCC2CC2C1

Scaffold Graph level:
CC1CCC2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Carane monoterpenoids

NP-Likeness score: 2.533

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Chemical structure download