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

C12H14FeO12 — CID 86763295

IUPACbis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)
SMILESO=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]
InChIInChI=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
InChIKeyRFBYLSCVRUTUSB-ZZMNMWMASA-L
MW406.08 g/mol
LogP-5.21
Rot. Bonds4

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 Namebis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)
PubChem CID86763295
Molecular FormulaC12H14FeO12
Molecular Weight406.08 g/mol
Exact Mass405.98
IUPAC Namebis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)
SMILESO=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]
InChIInChI=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
InChIKeyRFBYLSCVRUTUSB-ZZMNMWMASA-L
XLogP-5.21
TPSA220.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500406.08
LogP ≤ 5-5.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 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).