Structure Database (LMSD)
Systematic Name
(1R,2R,2'E)-2-(5'-methoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid ethyl ester
Synonyms
LM ID
LMFA02020214
Formula
Exact Mass
Calculate m/z
282.146725
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BHIAQEIFSZCSSD-GKUNOOHESA-N
InChi (Click to copy)
InChI=1S/C15H22O5/c1-3-20-15(18)10-11-8-9-13(16)12(11)6-4-5-7-14(17)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)OC)[C@@H](CC(OCC)=O)C1
References
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
20th Oct 2021