Summary

IMPPAT Phytochemical identifier: IMPHY009739

Phytochemical name: 5-Isopropylbicyclo[3.1.0]hexan-2-one

Synonymous chemical names:
sabina ketone, sabinaketone

External chemical identifiers:
CID:92784, SureChEMBL:SCHEMBL11518938

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Chemical structure information

SMILES:
O=C1CCC2(C1C2)C(C)C

InChI:
InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3

InChIKey:
MDDYCNAAAZKNAJ-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC5C3))CC)C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CC12

Scaffold Graph/Node level:
OC1CCC2CC12

Scaffold Graph level:
CC1CCC2CC12

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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: Thujane monoterpenoids

NP-Likeness score: 2.664

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Chemical structure download