Summary

IMPPAT Phytochemical identifier: IMPHY009327

Phytochemical name: (3aR,3bS,6S,6aR,6bS)-6-Isopropyl-3b-methyloctahydrocyclobuta[1,2:3,4]di[5]annulen-1(2H)-one

Synonymous chemical names:
11-nor bourbonan-1-one, 11-nor-bourbonan-1-one, 11-norbourbonanone

External chemical identifiers:
CID:12313485

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Chemical structure information

SMILES:
CC(C1CCC2(C1C1C(=O)CCC21)C)C

InChI:
InChI=1S/C14H22O/c1-8(2)9-6-7-14(3)10-4-5-11(15)12(10)13(9)14/h8-10,12-13H,4-7H2,1-3H3

InChIKey:
PYUWACLOPFTHBV-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC5CC=O)CCC75))))))C)))))C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3CCCC3C12

Scaffold Graph/Node level:
OC1CCC2C3CCCC3C12

Scaffold Graph level:
CC1CCC2C3CCCC3C12

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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: Bourbonane sesquiterpenoids

NP-Likeness score: 2.623

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Chemical structure download