zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate

C12H24O15Zn — CID 162394292

IUPACzinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate
SMILESO.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Zn+2]
InChIInChI=1S/2C6H12O7.H2O.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-5,7-11H,1H2,(H,12,13);1H2;/q;;;+2/p-2
InChIKeyLSDZPVMMPIQEBN-UHFFFAOYSA-L
MW473.70 g/mol
LogP-10.48
Rot. Bonds10

About zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate

zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate (PubChem CID 162394292) has the molecular formula C12H24O15Zn and a molecular weight of 473.70 g/mol. Its IUPAC name is zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate.

Molecular Properties

Compound Namezinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate
PubChem CID162394292
Molecular FormulaC12H24O15Zn
Molecular Weight473.70 g/mol
Exact Mass472.04
IUPAC Namezinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate
SMILESO.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Zn+2]
InChIInChI=1S/2C6H12O7.H2O.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-5,7-11H,1H2,(H,12,13);1H2;/q;;;+2/p-2
InChIKeyLSDZPVMMPIQEBN-UHFFFAOYSA-L
XLogP-10.48
TPSA314.06 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500473.70
LogP ≤ 5-10.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936
iron(2+);bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);trihydrate
CID 173249582
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
sodium;(2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate
CID 135392401
dimagnesium;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 162352604
strontium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 23618905
CID 171700327
CID 171700327
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
CID 23618074
CID 23618074
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467
iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 656646
indium(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 24815492

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate?
The IUPAC name of zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate (CID 162394292) is zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate.
What is the SMILES notation for zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate?
The canonical SMILES for zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate is O.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Zn+2].
What is the InChIKey of zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate?
The InChIKey is LSDZPVMMPIQEBN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H12O7.H2O.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-5,7-11H,1H2,(H,12,13);1H2;/q;;;+2/p-2.
What are the key properties of zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate?
zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate has a molecular weight of 473.70 g/mol, XLogP of -10.48, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrate is sourced from PubChem (CID 162394292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).