Summary

IMPPAT Phytochemical identifier: IMPHY015674

Phytochemical name: (E)-2-(Hepta-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene

Synonymous chemical names:
(e)-tibetin spiroether

External chemical identifiers:
CID:91734835

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Chemical structure information

SMILES:
CCC#CC#C/C=C/1C=CC2(O1)CCCO2

InChI:
InChI=1S/C14H14O2/c1-2-3-4-5-6-8-13-9-11-14(16-13)10-7-12-15-14/h8-9,11H,2,7,10,12H2,1H3/b13-8+

InChIKey:
SDEBTHGVRKGQTB-MDWZMJQESA-N

DeepSMILES:
CCC#CC#C/C=CC=CCO5)CCCO5

Functional groups:
CC#CC#C/C=C1C=CC(C)(OC)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CC2(CCCO2)O1

Scaffold Graph/Node level:
CC1CCC2(CCCO2)O1

Scaffold Graph level:
CC1CCC2(CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 2.937

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Chemical structure download