Summary

IMPPAT Phytochemical identifier: IMPHY016598

Phytochemical name: Cyclopenta[1,3]cyclopropa[1,2]cyclohepten-3(3aH)-one, 1,2,3b,6,7,8-hexahydro-6,6-dimethyl-

Synonymous chemical names:
cyclopenta[1,3]cyclopropa[1,2]cyclohepten-3(3ah) 1,2,3b,6,7,8-hexahydro-6,6-dimethyl

External chemical identifiers:
CID:561869

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Chemical structure information

SMILES:
O=C1CCC23C1C2C=CC(CC3)(C)C

InChI:
InChI=1S/C13H18O/c1-12(2)5-3-9-11-10(14)4-6-13(9,11)8-7-12/h3,5,9,11H,4,6-8H2,1-2H3

InChIKey:
GAFNCQKDDCZIPL-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC5C3C=CCCC8))C)C

Functional groups:
CC(C)=O, CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CCCC=CC2C13

Scaffold Graph/Node level:
OC1CCC23CCCCCC2C13

Scaffold Graph level:
CC1CCC23CCCCCC2C13

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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: Sesquiterpenoids

NP Classifier Class: Clovane sesquiterpenoids

NP-Likeness score: 2.393

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Chemical structure download