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

C18H33FeO21 — CID 656646

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

iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) (PubChem CID 656646) has the molecular formula C18H33FeO21 and a molecular weight of 641.29 g/mol. Its IUPAC name is iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate).

Molecular Properties

• Compound Name: iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
• PubChem CID: 656646
• Molecular Formula: C18H33FeO21
• Molecular Weight: 641.29 g/mol
• Exact Mass: 641.09
• IUPAC Name: iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
• SMILES: 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.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+3]
• InChI: InChI=1S/3C6H12O7.Fe/c3*7-1-2(8)3(9)4(10)5(11)6(12)13;/h3*2-5,7-11H,1H2,(H,12,13);/q;;;+3/p-3/t3*2-,3-,4+,5-;/m111./s1
• InChIKey: CZNVSLGYWMSMKE-OPDGVEILSA-K
• XLogP: -14.49
• TPSA: 423.84 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.29
LogP ≤ 5	-14.49
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?

The IUPAC name of iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) (CID 656646) is iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate).

What is the SMILES notation for iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?

The canonical SMILES for iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) is 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.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+3].

What is the InChIKey of iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?

The InChIKey is CZNVSLGYWMSMKE-OPDGVEILSA-K. The full InChI is InChI=1S/3C6H12O7.Fe/c3*7-1-2(8)3(9)4(10)5(11)6(12)13;/h3*2-5,7-11H,1H2,(H,12,13);/q;;;+3/p-3/t3*2-,3-,4+,5-;/m111./s1.

What are the key properties of iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)?

iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) has a molecular weight of 641.29 g/mol, XLogP of -14.49, 15 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) is sourced from PubChem (CID 656646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).