Summary

IMPPAT Phytochemical identifier: IMPHY010635

Phytochemical name: trans-Chrysanthenyl acetate

Synonymous chemical names:
frens-chrysanthenyl acetate, trans-chrisanthenyl acetate, trans-chrysanthenyl acetate, trans-crysanthenyl acetate

External chemical identifiers:
CID:10899521, ZINC:ZINC000005767311

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H]2CC=C([C@H]1C2(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/t9-,10+,11+/m0/s1

InChIKey:
UASZOTVHPVEMQR-HBNTYKKESA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]CC=C[C@H]6C6C)C)))C

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

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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