Structure Database (LMSD)
Systematic Name
(1R,2R,2'E)-2-[5'-(hydroxy)-2-penten-1-yl]-3-oxocyclopentane acetic acid methyl ester
Synonyms
LM ID
LMFA02020215
Formula
Exact Mass
Calculate m/z
240.13616
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)
XCZTYYQNVNLGKI-WUNPDAOYSA-N
InChi (Click to copy)
InChI=1S/C13H20O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h2-3,10-11,14H,4-9H2,1H3/b3-2+/t10-,11-/m1/s1
SMILES (Click to copy)
C1C(=O)[C@H](C/C=C/CCO)[C@@H](CC(OC)=O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
17
Rings
1
Aromatic Rings
Rotatable Bonds
7
Van der Waals Molecular Volume
248.34
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
1.76
Molar Refractivity
63.80
Admin
Created at
7th Oct 2021
Updated at
20th Oct 2021