magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate

C12H26MgO16 — CID 71587201

IUPACmagnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate
SMILESO.O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2]
InChIInChI=1S/2C6H12O7.Mg.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1
InChIKeyHJWFTNWQKDPLAS-SYAJEJNSSA-L
MW450.63 g/mol
LogP-11.69
Rot. Bonds10

About magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate

magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate (PubChem CID 71587201) has the molecular formula C12H26MgO16 and a molecular weight of 450.63 g/mol. Its IUPAC name is magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate.

Molecular Properties

Compound Namemagnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate
PubChem CID71587201
Molecular FormulaC12H26MgO16
Molecular Weight450.63 g/mol
Exact Mass450.11
IUPAC Namemagnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate
SMILESO.O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2]
InChIInChI=1S/2C6H12O7.Mg.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1
InChIKeyHJWFTNWQKDPLAS-SYAJEJNSSA-L
XLogP-11.69
TPSA345.56 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.63
LogP ≤ 5-11.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate?
The IUPAC name of magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate (CID 71587201) is magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate.
What is the SMILES notation for magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate?
The canonical SMILES for magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate is O.O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Mg+2].
What is the InChIKey of magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate?
The InChIKey is HJWFTNWQKDPLAS-SYAJEJNSSA-L. The full InChI is InChI=1S/2C6H12O7.Mg.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1.
What are the key properties of magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate?
magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate has a molecular weight of 450.63 g/mol, XLogP of -11.69, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);dihydrate is sourced from PubChem (CID 71587201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).