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

C18H24Fe2O24 — CID 11377634

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

bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate) (PubChem CID 11377634) has the molecular formula C18H24Fe2O24 and a molecular weight of 736.06 g/mol. Its IUPAC name is bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate).

Molecular Properties

• Compound Name: bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate)
• PubChem CID: 11377634
• Molecular Formula: C18H24Fe2O24
• Molecular Weight: 736.06 g/mol
• Exact Mass: 735.94
• IUPAC Name: bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate)
• SMILES: O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[Fe+3].[Fe+3]
• InChI: InChI=1S/3C6H10O8.2Fe/c3*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h3*1-4,7-10H,(H,11,12)(H,13,14);;/q;;;2*+3/p-6/t3*1-,2-,3-,4+;;/m000../s1
• InChIKey: ADQSUDSYBZBMFT-GFPJEPEZSA-H
• XLogP: -18.22
• TPSA: 483.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.06
LogP ≤ 5	-18.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate) (CID 11377634) is bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate).

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

The canonical SMILES for bis(iron(3+));tris((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-].O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[Fe+3].[Fe+3].

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

The InChIKey is ADQSUDSYBZBMFT-GFPJEPEZSA-H. The full InChI is InChI=1S/3C6H10O8.2Fe/c3*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h3*1-4,7-10H,(H,11,12)(H,13,14);;/q;;;2*+3/p-6/t3*1-,2-,3-,4+;;/m000../s1.

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

bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate) has a molecular weight of 736.06 g/mol, XLogP of -18.22, 15 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate) is sourced from PubChem (CID 11377634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).