calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate

C10H18CaO12 — CID 78759326

IUPACcalcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate
SMILESO=C([O-])[C@@H](O)[C@H](O)[C@@H](O)CO.O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/2C5H10O6.Ca/c2*6-1-2(7)3(8)4(9)5(10)11;/h2*2-4,6-9H,1H2,(H,10,11);/q;;+2/p-2/t2-,3+,4-;2-,3-,4+;/m01./s1
InChIKeyXAHGBSMZOUCKFJ-QCQJDKNSSA-L
MW370.32 g/mol
LogP-8.76
Rot. Bonds8

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

calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate (PubChem CID 78759326) has the molecular formula C10H18CaO12 and a molecular weight of 370.32 g/mol. Its IUPAC name is calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate.

Molecular Properties

Compound Namecalcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate
PubChem CID78759326
Molecular FormulaC10H18CaO12
Molecular Weight370.32 g/mol
Exact Mass370.04
IUPAC Namecalcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate
SMILESO=C([O-])[C@@H](O)[C@H](O)[C@@H](O)CO.O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIInChI=1S/2C5H10O6.Ca/c2*6-1-2(7)3(8)4(9)5(10)11;/h2*2-4,6-9H,1H2,(H,10,11);/q;;+2/p-2/t2-,3+,4-;2-,3-,4+;/m01./s1
InChIKeyXAHGBSMZOUCKFJ-QCQJDKNSSA-L
XLogP-8.76
TPSA242.10 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500370.32
LogP ≤ 5-8.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 5460056
potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 23666384
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
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
CID 171700327
CID 171700327

Frequently Asked Questions

What is the IUPAC name of calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate?
The IUPAC name of calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate (CID 78759326) is calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate.
What is the SMILES notation for calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate?
The canonical SMILES for calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate is O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)CO.O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].
What is the InChIKey of calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate?
The InChIKey is XAHGBSMZOUCKFJ-QCQJDKNSSA-L. The full InChI is InChI=1S/2C5H10O6.Ca/c2*6-1-2(7)3(8)4(9)5(10)11;/h2*2-4,6-9H,1H2,(H,10,11);/q;;+2/p-2/t2-,3+,4-;2-,3-,4+;/m01./s1.
What are the key properties of calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate?
calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate has a molecular weight of 370.32 g/mol, XLogP of -8.76, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate is sourced from PubChem (CID 78759326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).