calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate

C6H8CaO8 — CID 54675058

IUPACcalcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILESO=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2/t1-,2+,3-,4+;
InChIKeyUGZVNIRNPPEDHM-VAIQDEORSA-L
MW248.20 g/mol
LogP-6.45
Rot. Bonds5

About calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate

calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate (PubChem CID 54675058) has the molecular formula C6H8CaO8 and a molecular weight of 248.20 g/mol. Its IUPAC name is calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate.

Molecular Properties

Compound Namecalcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
PubChem CID54675058
Molecular FormulaC6H8CaO8
Molecular Weight248.20 g/mol
Exact Mass247.98
IUPAC Namecalcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
SMILESO=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2/t1-,2+,3-,4+;
InChIKeyUGZVNIRNPPEDHM-VAIQDEORSA-L
XLogP-6.45
TPSA161.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 5-6.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 5288393
bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate)
CID 11377634
iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11701673
technetium(4+);bis((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate)
CID 159200130
lithium;sodium;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 140580975
diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)
CID 173362529
potassium;hydron;2,3,4,5-tetrahydroxyhexanedioate
CID 19073829
dilithium;(2R,4S)-2,3,4-trihydroxypentanedioate
CID 140580978
potassium (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
CID 23674495
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443
dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146

Frequently Asked Questions

What is the IUPAC name of calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The IUPAC name of calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate (CID 54675058) is calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate.
What is the SMILES notation for calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The canonical SMILES for calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate is O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate?
The InChIKey is UGZVNIRNPPEDHM-VAIQDEORSA-L. The full InChI is InChI=1S/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2/t1-,2+,3-,4+;.
What are the key properties of calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate?
calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate has a molecular weight of 248.20 g/mol, XLogP of -6.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate is sourced from PubChem (CID 54675058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).