bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)

C12H14FeO12 — CID 86763295

About bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)

bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+) (PubChem CID 86763295) has the molecular formula C12H14FeO12 and a molecular weight of 406.08 g/mol. Its IUPAC name is bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+).

Molecular Properties

• Compound Name: bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)
• PubChem CID: 86763295
• Molecular Formula: C12H14FeO12
• Molecular Weight: 406.08 g/mol
• Exact Mass: 405.98
• IUPAC Name: bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)
• SMILES: O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Fe+2]
• InChI: InChI=1S/2C6H8O6.Fe/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1
• InChIKey: RFBYLSCVRUTUSB-ZZMNMWMASA-L
• XLogP: -5.21
• TPSA: 220.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	406.08
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)?

The IUPAC name of bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+) (CID 86763295) is bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+).

What is the SMILES notation for bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)?

The canonical SMILES for bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+) is O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Fe+2].

What is the InChIKey of bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)?

The InChIKey is RFBYLSCVRUTUSB-ZZMNMWMASA-L. The full InChI is InChI=1S/2C6H8O6.Fe/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1.

What are the key properties of bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)?

bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+) has a molecular weight of 406.08 g/mol, XLogP of -5.21, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+) is sourced from PubChem (CID 86763295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).