iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate

C12H28FeO17 — CID 173249582

IUPACiron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate
SMILESO.O.O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+2]
InChIInChI=1S/2C6H12O7.Fe.3H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;/h2*2-5,7-11H,1H2,(H,12,13);;3*1H2/q;;+2;;;/p-2/t2*2-,3-,4+,5-;;;;/m11..../s1
InChIKeyBOZDCVBZDFYSQW-BMDZSJGYSA-L
MW500.18 g/mol
LogP-12.13
Rot. Bonds10

About iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate

iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate (PubChem CID 173249582) has the molecular formula C12H28FeO17 and a molecular weight of 500.18 g/mol. Its IUPAC name is iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate.

Molecular Properties

Compound Nameiron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate
PubChem CID173249582
Molecular FormulaC12H28FeO17
Molecular Weight500.18 g/mol
Exact Mass500.07
IUPAC Nameiron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate
SMILESO.O.O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+2]
InChIInChI=1S/2C6H12O7.Fe.3H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;/h2*2-5,7-11H,1H2,(H,12,13);;3*1H2/q;;+2;;;/p-2/t2*2-,3-,4+,5-;;;;/m11..../s1
InChIKeyBOZDCVBZDFYSQW-BMDZSJGYSA-L
XLogP-12.13
TPSA377.06 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.18
LogP ≤ 5-12.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate with MolForge

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Related Compounds

zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate
CID 162394292
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate
CID 135392401
dimagnesium;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 162352604
strontium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 23618905
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
CID 171700327
CID 171700327
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
CID 23618074
CID 23618074
indium(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 24815492
dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate?
The IUPAC name of iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate (CID 173249582) is iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate.
What is the SMILES notation for iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate?
The canonical SMILES for iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate is O.O.O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+2].
What is the InChIKey of iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate?
The InChIKey is BOZDCVBZDFYSQW-BMDZSJGYSA-L. The full InChI is InChI=1S/2C6H12O7.Fe.3H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;/h2*2-5,7-11H,1H2,(H,12,13);;3*1H2/q;;+2;;;/p-2/t2*2-,3-,4+,5-;;;;/m11..../s1.
What are the key properties of iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate?
iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate has a molecular weight of 500.18 g/mol, XLogP of -12.13, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate is sourced from PubChem (CID 173249582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).