(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)

C12H19FeO13 — CID 20715017

IUPAC(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Fe+3]
InChIInChI=1S/C6H8O7.C6H14O6.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-3(9)5(11)6(12)4(10)2-8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-12H,1-2H2;/q;;+3/p-3/t;3-,4+,5-,6-;/m.1./s1
InChIKeyWNDUPUMWHYAJOR-SADXPQEKSA-K
MW427.12 g/mol
LogP-8.84
Rot. Bonds10

About (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)

(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+) (PubChem CID 20715017) has the molecular formula C12H19FeO13 and a molecular weight of 427.12 g/mol. Its IUPAC name is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+).

Molecular Properties

Compound Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)
PubChem CID20715017
Molecular FormulaC12H19FeO13
Molecular Weight427.12 g/mol
Exact Mass427.02
IUPAC Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Fe+3]
InChIInChI=1S/C6H8O7.C6H14O6.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-3(9)5(11)6(12)4(10)2-8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-12H,1-2H2;/q;;+3/p-3/t;3-,4+,5-,6-;/m.1./s1
InChIKeyWNDUPUMWHYAJOR-SADXPQEKSA-K
XLogP-8.84
TPSA262.00 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500427.12
LogP ≤ 5-8.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)?
The IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+) (CID 20715017) is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+).
What is the SMILES notation for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)?
The canonical SMILES for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+) is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Fe+3].
What is the InChIKey of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)?
The InChIKey is WNDUPUMWHYAJOR-SADXPQEKSA-K. The full InChI is InChI=1S/C6H8O7.C6H14O6.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-3(9)5(11)6(12)4(10)2-8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3-12H,1-2H2;/q;;+3/p-3/t;3-,4+,5-,6-;/m.1./s1.
What are the key properties of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)?
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+) has a molecular weight of 427.12 g/mol, XLogP of -8.84, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+) is sourced from PubChem (CID 20715017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).