iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate

C6H8FeO8 — CID 11701673

IUPACiron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILESO=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[Fe+2]
InChIInChI=1S/C6H10O8.Fe/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2/t1-,2-,3-,4+;/m0./s1
InChIKeyCNNKZWIFDPJSNU-SBBOJQDXSA-L
MW263.97 g/mol
LogP-6.07
Rot. Bonds5

About iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate

iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate (PubChem CID 11701673) has the molecular formula C6H8FeO8 and a molecular weight of 263.97 g/mol. Its IUPAC name is iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate.

Molecular Properties

Compound Nameiron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
PubChem CID11701673
Molecular FormulaC6H8FeO8
Molecular Weight263.97 g/mol
Exact Mass263.96
IUPAC Nameiron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILESO=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[Fe+2]
InChIInChI=1S/C6H10O8.Fe/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2/t1-,2-,3-,4+;/m0./s1
InChIKeyCNNKZWIFDPJSNU-SBBOJQDXSA-L
XLogP-6.07
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.97
LogP ≤ 5-6.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 5288393
calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 54675058
bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate)
CID 11377634
technetium(4+);bis((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate)
CID 159200130
lithium;sodium;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 140580975
diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)
CID 173362529
potassium;hydron;2,3,4,5-tetrahydroxyhexanedioate
CID 19073829
dilithium;(2R,4S)-2,3,4-trihydroxypentanedioate
CID 140580978
potassium (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
CID 23674495
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443
2,3-dihydroxybutanedioate
CID 19608871

Frequently Asked Questions

What is the IUPAC name of iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The IUPAC name of iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate (CID 11701673) is iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate.
What is the SMILES notation for iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The canonical SMILES for iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate is O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[Fe+2].
What is the InChIKey of iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The InChIKey is CNNKZWIFDPJSNU-SBBOJQDXSA-L. The full InChI is InChI=1S/C6H10O8.Fe/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2/t1-,2-,3-,4+;/m0./s1.
What are the key properties of iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate?
iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate has a molecular weight of 263.97 g/mol, XLogP of -6.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate is sourced from PubChem (CID 11701673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).