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CID 21932552

PubChem CID
21932552
Structure
CID 21932552_small.png
Molecular Formula
Status
Non-live
Molecular Weight
509.00 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21932552.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3,4,5,6-pentahydroxyhexanoate;tin(4+)

2.1.2 InChI

InChI=1S/2C6H12O7.Sn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+4/p-2

2.1.3 InChIKey

MAQRVUSAHIBYDU-UHFFFAOYSA-L

2.1.4 SMILES

C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Sn+4]

2.2 Molecular Formula

C12H22O14Sn+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
509.00 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
10
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
510.003158 g/mol
Property Name
Monoisotopic Mass
Property Value
510.003158 g/mol
Property Name
Topological Polar Surface Area
Property Value
283 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
165
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
8
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS