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

C18H27FeO21 — CID 173117266

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

iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate) (PubChem CID 173117266) has the molecular formula C18H27FeO21 and a molecular weight of 635.24 g/mol. Its IUPAC name is iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate).

Molecular Properties

• Compound Name: iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
• PubChem CID: 173117266
• Molecular Formula: C18H27FeO21
• Molecular Weight: 635.24 g/mol
• Exact Mass: 635.04
• IUPAC Name: iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
• SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-].O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-].O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-].[Fe+3]
• InChI: InChI=1S/3C6H10O7.Fe/c3*7-1-2(8)3(9)4(10)5(11)6(12)13;/h3*1-5,8-11H,(H,12,13);/q;;;+3/p-3/t3*2-,3+,4-,5-;/m000./s1
• InChIKey: REIUYGHMSLEIQQ-CAFBVXDESA-K
• XLogP: -13.87
• TPSA: 414.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.24
LogP ≤ 5	-13.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate) (CID 173117266) is iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate).

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

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

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

The InChIKey is REIUYGHMSLEIQQ-CAFBVXDESA-K. The full InChI is InChI=1S/3C6H10O7.Fe/c3*7-1-2(8)3(9)4(10)5(11)6(12)13;/h3*1-5,8-11H,(H,12,13);/q;;;+3/p-3/t3*2-,3+,4-,5-;/m000./s1.

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

iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate) has a molecular weight of 635.24 g/mol, XLogP of -13.87, 15 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate) is sourced from PubChem (CID 173117266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).