bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+)

C14H26FeO16 — CID 73357735

IUPACbis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+)
SMILESO=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+2]
InChIInChI=1S/2C7H14O8.Fe/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1
InChIKeyHSPKORNFDDMCAR-KMRXSBRUSA-L
MW506.19 g/mol
LogP-10.94
Rot. Bonds12

About bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+)

bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+) (PubChem CID 73357735) has the molecular formula C14H26FeO16 and a molecular weight of 506.19 g/mol. Its IUPAC name is bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+).

Molecular Properties

Compound Namebis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+)
PubChem CID73357735
Molecular FormulaC14H26FeO16
Molecular Weight506.19 g/mol
Exact Mass506.06
IUPAC Namebis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+)
SMILESO=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+2]
InChIInChI=1S/2C7H14O8.Fe/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1
InChIKeyHSPKORNFDDMCAR-KMRXSBRUSA-L
XLogP-10.94
TPSA323.02 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.19
LogP ≤ 5-10.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+)?
The IUPAC name of bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+) (CID 73357735) is bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+).
What is the SMILES notation for bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+)?
The canonical SMILES for bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+) is O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+2].
What is the InChIKey of bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+)?
The InChIKey is HSPKORNFDDMCAR-KMRXSBRUSA-L. The full InChI is InChI=1S/2C7H14O8.Fe/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1.
What are the key properties of bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+)?
bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+) has a molecular weight of 506.19 g/mol, XLogP of -10.94, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate);iron(2+) is sourced from PubChem (CID 73357735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).