iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)

C12H24FeO12+3 — CID 157392156

IUPACiron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+3]
InChIInChI=1S/2C6H12O6.Fe/c2*7-1-3(9)5(11)6(12)4(10)2-8;/h2*3,5-9,11-12H,1-2H2;/q;;+3/t2*3-,5-,6-;/m11./s1
InChIKeyBMDDJFCZWLOQMY-YMPCMKECSA-N
MW416.16 g/mol
LogP-6.76
Rot. Bonds10

About iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)

iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one) (PubChem CID 157392156) has the molecular formula C12H24FeO12+3 and a molecular weight of 416.16 g/mol. Its IUPAC name is iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one).

Molecular Properties

Compound Nameiron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
PubChem CID157392156
Molecular FormulaC12H24FeO12+3
Molecular Weight416.16 g/mol
Exact Mass416.06
IUPAC Nameiron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+3]
InChIInChI=1S/2C6H12O6.Fe/c2*7-1-3(9)5(11)6(12)4(10)2-8;/h2*3,5-9,11-12H,1-2H2;/q;;+3/t2*3-,5-,6-;/m11./s1
InChIKeyBMDDJFCZWLOQMY-YMPCMKECSA-N
XLogP-6.76
TPSA236.44 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500416.16
LogP ≤ 5-6.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874
hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174485633
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716

Frequently Asked Questions

What is the IUPAC name of iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)?
The IUPAC name of iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one) (CID 157392156) is iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one).
What is the SMILES notation for iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)?
The canonical SMILES for iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one) is O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+3].
What is the InChIKey of iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)?
The InChIKey is BMDDJFCZWLOQMY-YMPCMKECSA-N. The full InChI is InChI=1S/2C6H12O6.Fe/c2*7-1-3(9)5(11)6(12)4(10)2-8;/h2*3,5-9,11-12H,1-2H2;/q;;+3/t2*3-,5-,6-;/m11./s1.
What are the key properties of iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)?
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one) has a molecular weight of 416.16 g/mol, XLogP of -6.76, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one) is sourced from PubChem (CID 157392156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).