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

C14H24O14Zr — CID 22810842

IUPAC(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.[Zr+4]
InChIInChI=1S/C6H12O6.4C2H4O2.Zr/c7-1-3(9)5(11)6(12)4(10)2-8;4*1-2(3)4;/h3,5-9,11-12H,1-2H2;4*1H3,(H,3,4);/q;;;;;+4/p-4/t3-,5-,6-;;;;;/m1...../s1
InChIKeyZEHLMOMFXVZFNI-JIDLYLTPSA-J
MW507.56 g/mol
LogP-8.35
Rot. Bonds5

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

(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate (PubChem CID 22810842) has the molecular formula C14H24O14Zr and a molecular weight of 507.56 g/mol. Its IUPAC name is (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate.

Molecular Properties

Compound Name(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
PubChem CID22810842
Molecular FormulaC14H24O14Zr
Molecular Weight507.56 g/mol
Exact Mass506.02
IUPAC Name(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.[Zr+4]
InChIInChI=1S/C6H12O6.4C2H4O2.Zr/c7-1-3(9)5(11)6(12)4(10)2-8;4*1-2(3)4;/h3,5-9,11-12H,1-2H2;4*1H3,(H,3,4);/q;;;;;+4/p-4/t3-,5-,6-;;;;;/m1...../s1
InChIKeyZEHLMOMFXVZFNI-JIDLYLTPSA-J
XLogP-8.35
TPSA278.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 5-8.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate with MolForge

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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
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
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
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 173360167
(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene
CID 137407803
3-methylbutanoic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174721607
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate?
The IUPAC name of (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate (CID 22810842) is (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate.
What is the SMILES notation for (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate?
The canonical SMILES for (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.[Zr+4].
What is the InChIKey of (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate?
The InChIKey is ZEHLMOMFXVZFNI-JIDLYLTPSA-J. The full InChI is InChI=1S/C6H12O6.4C2H4O2.Zr/c7-1-3(9)5(11)6(12)4(10)2-8;4*1-2(3)4;/h3,5-9,11-12H,1-2H2;4*1H3,(H,3,4);/q;;;;;+4/p-4/t3-,5-,6-;;;;;/m1...../s1.
What are the key properties of (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate?
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate has a molecular weight of 507.56 g/mol, XLogP of -8.35, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate is sourced from PubChem (CID 22810842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).