1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/2C6H12O7.Fe.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2

2.1.3 InChI Key

OKGNXSFAYMSVNN-UHFFFAOYSA-L

2.1.4 Canonical 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.O.O.[Fe+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 12389-15-0

2. Dtxsid20924633

3. Iron(2+) Hexonate--water (1/2/2)

4. Ft-0626417

5. Ft-0626418

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₆FeO₁₆
Molecular Weight	482.17 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Exact Mass	482.057020 g/mol
Monoisotopic Mass	482.057020 g/mol
Topological Polar Surface Area	285 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	165
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

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

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

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