Summary

IMPPAT Phytochemical identifier: IMPHY017433

Phytochemical name: 7-Oxabicyclo[4.1.0]heptane, 1-(2,3-dimethyl-1,3-butadienyl)-2,2,6-trimethyl-, (E)-

Synonymous chemical names:
1-[(1e)-2,3-dimethyl-1,3-butadienyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane

External chemical identifiers:
CID:5372357

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Chemical structure information

SMILES:
C/C(=CC12OC2(C)CCCC1(C)C)/C(=C)C

InChI:
InChI=1S/C15H24O/c1-11(2)12(3)10-15-13(4,5)8-7-9-14(15,6)16-15/h10H,1,7-9H2,2-6H3/b12-10+

InChIKey:
LHARAHYGLBDUOE-ZRDIBKRKSA-N

DeepSMILES:
C/C=CCOC3C)CCCC7C)C)))))))))/C=C)C

Functional groups:
C=C(C)/C(C)=C/C1(C)OC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2OC2C1

Scaffold Graph/Node level:
C1CCC2OC2C1

Scaffold Graph level:
C1CCC2CC2C1

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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: Apocarotenoids, Diterpenoids

NP Classifier Class: Apocarotenoids (β-), Secolabdane diterpenoids

NP-Likeness score: 2.414

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Chemical structure download