Summary

IMPPAT Phytochemical identifier: IMPHY000279

Phytochemical name: (3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one

Synonymous chemical names:
alpha-cuparenone

External chemical identifiers:
CID:11106791

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Chemical structure information

SMILES:
O=C1CC[C@@](C1(C)C)(C)c1ccc(cc1)C

InChI:
InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8H,9-10H2,1-4H3/t15-/m0/s1

InChIKey:
CYQNNBVTDFXXHX-HNNXBMFYSA-N

DeepSMILES:
O=CCC[C@@]C5C)C))C)cccccc6))C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(c2ccccc2)C1

Scaffold Graph/Node level:
OC1CCC(C2CCCCC2)C1

Scaffold Graph level:
CC1CCC(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cuparane sesquiterpenoids

NP-Likeness score: 1.301

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Chemical structure download