Structure Database (LMSD)

Systematic Name
(1R,2R,2'E)-2-(5'-ethoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid methyl ester
Synonyms
LM ID
LMFA02020213
Status
Active
Exact Mass
Calculate m/z
282.146725
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
DSPAYNUCMDGAJG-GKUNOOHESA-N
InChi (Click to copy)
InChI=1S/C15H22O5/c1-3-20-14(17)7-5-4-6-12-11(8-9-13(12)16)10-15(18)19-2/h4-5,11-12H,3,6-10H2,1-2H3/b5-4+/t11-,12-/m1/s1
SMILES (Click to copy)
C1C(=O)[C@H](C/C=C/CC(=O)OCC)[C@@H](CC(OC)=O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Litchi chinensis (#151069)
Magnoliopsida (#3398)
Pronounced anti-neuroinflammatory jasmonates and terpenes isolated from lychee seeds.,
Fitoterapia, 2021
Pubmed ID: 33984432

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 289.09
Topological Polar Surface Area 69.67
Hydrogen Bond Donors
Hydrogen Bond Acceptors 5
logP 2.33
Molar Refractivity 73.35

Admin

Created at
7th Oct 2021
Updated at
13th Oct 2021