Summary

IMPPAT Phytochemical identifier: IMPHY014858

Phytochemical name: 2,7,7-Trimethylbicyclo[3.1.1]hept-2-en-6-yl acetate

Synonymous chemical names:
chrysanthenol, cis, acetate, chrysanthenyl acetate

External chemical identifiers:
CID:162747

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Chemical structure information

SMILES:
CC(=O)OC1C2CC=C(C1C2(C)C)C

InChI:
InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3

InChIKey:
UASZOTVHPVEMQR-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCC=CC6C6C)C)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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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: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 2.804

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Chemical structure download