calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate

C9H16CaO10 — CID 11244225

IUPACcalcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate
SMILESCC(O)C(=O)[O-].O=C([O-])C(O)C(O)C(O)C(O)CO.[Ca+2]
InChIInChI=1S/C6H12O7.C3H6O3.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2(4)3(5)6;/h2-5,7-11H,1H2,(H,12,13);2,4H,1H3,(H,5,6);/q;;+2/p-2
InChIKeyPWKNEBQRTUXXLT-UHFFFAOYSA-L
MW324.30 g/mol
LogP-7.09
Rot. Bonds6

About calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate

calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 11244225) has the molecular formula C9H16CaO10 and a molecular weight of 324.30 g/mol. Its IUPAC name is calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Namecalcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate
PubChem CID11244225
Molecular FormulaC9H16CaO10
Molecular Weight324.30 g/mol
Exact Mass324.04
IUPAC Namecalcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate
SMILESCC(O)C(=O)[O-].O=C([O-])C(O)C(O)C(O)C(O)CO.[Ca+2]
InChIInChI=1S/C6H12O7.C3H6O3.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2(4)3(5)6;/h2-5,7-11H,1H2,(H,12,13);2,4H,1H3,(H,5,6);/q;;+2/p-2
InChIKeyPWKNEBQRTUXXLT-UHFFFAOYSA-L
XLogP-7.09
TPSA201.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.30
LogP ≤ 5-7.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118492
dicalcium bis((3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 134814460
calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 171361211
tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate
CID 175042370
calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 28327
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
CID 23618074
CID 23618074
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
CID 171700327
CID 171700327
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
indium(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 24815492
dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936

Frequently Asked Questions

What is the IUPAC name of calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate (CID 11244225) is calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate is CC(O)C(=O)[O-].O=C([O-])C(O)C(O)C(O)C(O)CO.[Ca+2].
What is the InChIKey of calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is PWKNEBQRTUXXLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H12O7.C3H6O3.Ca/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-2(4)3(5)6;/h2-5,7-11H,1H2,(H,12,13);2,4H,1H3,(H,5,6);/q;;+2/p-2.
What are the key properties of calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate?
calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 324.30 g/mol, XLogP of -7.09, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 11244225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).