Summary

IMPPAT Phytochemical identifier: IMPHY016095

Phytochemical name: 2-[(1E,2E)-2-Buten-1-ylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

Synonymous chemical names:
(z,e)-2,5-epoxy-6,8-megastigmadiene

External chemical identifiers:
CID:14542439, SureChEMBL:SCHEMBL11358013

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Chemical structure information

SMILES:
C/C=C/C=C1/C2(C)CCC(C1(C)C)O2

InChI:
InChI=1S/C13H20O/c1-5-6-7-10-12(2,3)11-8-9-13(10,4)14-11/h5-7,11H,8-9H2,1-4H3/b6-5+,10-7+

InChIKey:
RRUCICKXWFEVIP-WEYXYWBQSA-N

DeepSMILES:
C/C=C/C=C/CC)CCCC/6C)C))O5

Functional groups:
C/C=C/C=C(C)C, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCC1O2

Scaffold Graph/Node level:
CC1CC2CCC1O2

Scaffold Graph level:
CC1CC2CCC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxolanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-), Megastigmanes

NP-Likeness score: 2.144

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Chemical structure download