Structure Database (LMSD)
Common Name
methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate
Systematic Name
methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate
Synonyms
LM ID
LMFA01040061
Formula
Exact Mass
Calculate m/z
414.22537
Sum Composition
Status
Active
3D model of methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate
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)
OBEKWAFMLDTVLC-MFDVASPDSA-N
InChi (Click to copy)
InChI=1S/C21H34O8/c1-3-4-5-6-7-8-9-11-16-14-18(27-26-16)20-15-19(28-29-20)17(25-23)12-10-13-21(22)24-2/h7-9,11,16-20,23H,3-6,10,12-15H2,1-2H3/b8-7+,11-9+
SMILES (Click to copy)
C1C(OOC1C1OOC(C(OO)CCCC(=O)OC)C1)/C=C/C=C/CCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
2
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
409.54
Topological Polar Surface Area
100.96
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
8
logP
5.66
Molar Refractivity
106.94
Admin
Created at
-
Updated at
7th Jun 2022