Structure Database (LMSD)
Common Name
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid
Systematic Name
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid
Synonyms
LM ID
LMFA01040028
Formula
Exact Mass
Calculate m/z
354.20424
Sum Composition
Status
Active
3D model of 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid
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)
RMDWPORTSLRMPB-SDHWVOLWSA-N
InChi (Click to copy)
InChI=1S/C19H30O6/c1-2-3-4-5-6-7-10-15-16(18-13-17(15)24-25-18)12-14(23-22)9-8-11-19(20)21/h6-7,12,14-15,17-18,22H,2-5,8-11,13H2,1H3,(H,20,21)/b7-6+,16-12-
SMILES (Click to copy)
C1(/C(C/C=C/CCCCC)C2OOC/1C2)=C\C(OO)CCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
2
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
357.36
Topological Polar Surface Area
89.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
5.30
Molar Refractivity
94.22
Admin
Created at
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Updated at
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