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CID 18660337

PubChem CID
18660337
Structure
CID 18660337_small.png
Molecular Formula
Status
Non-live
Molecular Weight
588.6 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18660337.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;potassium;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;oxygen(2-);dichlorate

2.1.2 InChI

InChI=1S/C12H22O11.2ClHO3.K.Mg.O/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;2*2-1(3)4;;;/h4-11,13-20H,1-3H2;2*(H,2,3,4);;;/q;;;+1;+2;-2/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;/m1...../s1

2.1.3 InChIKey

MOUVWAQQVYZBTF-SWKHMZSWSA-L

2.1.4 SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.[O-2].[O-]Cl(=O)=O.[O-]Cl(=O)=O.[Mg+2].[K+]

2.2 Molecular Formula

C12H22Cl2KMgO18-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
588.6 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
8
Property Name
Hydrogen Bond Acceptor Count
Property Value
18
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
586.9670674 g/mol
Property Name
Monoisotopic Mass
Property Value
586.9670674 g/mol
Property Name
Topological Polar Surface Area
Property Value
305 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
432
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
9
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
6
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS