Structure Database (LMSD)
Common Name
Panaquinquecol 6
Systematic Name
1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate
Synonyms
LM ID
LMFA07010986
Formula
Exact Mass
Calculate m/z
318.18311
Sum Composition
Status
Active
3D model of Panaquinquecol 6
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)
GWHBQXMCXHWXBO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3
SMILES (Click to copy)
C=CC(C#CC#CC(C1OC1CCCCCCC)OC(C)=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
1
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
344.22
Topological Polar Surface Area
59.06
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
3.75
Molar Refractivity
91.39
Admin
Created at
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Updated at
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