Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018117

Phytochemical name: 2,2,7,7-Tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-3-one

Synonymous chemical names:
2,2,7,7-Tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-3-one

External chemical identifiers:
CID:CID_600322

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Chemical structure information

SMILES:
O=C1C=CC2C3(C1(C)C)CCC(C3)C2(C)C

InChI:
InChI=1S/C15H22O/c1-13(2)10-7-8-15(9-10)11(13)5-6-12(16)14(15,3)4/h5-6,10-11H,7-9H2,1-4H3

InChIKey:
RKGKLJHVQKIFJZ-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCC6C)C))CCCC5)C6C)C

Functional groups:
CC=CC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC3CCC2(C1)C3

Scaffold Graph/Node level:
OC1CCC2CC3CCC2(C1)C3

Scaffold Graph level:
CC1CCC2CC3CCC2(C1)C3

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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: Sesquiterpenoids

NP Classifier Class: Longifolane sesquiterpenoids

NP-Likeness score: 2.768

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Chemical structure download