hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate

C24H34Ca6O35 — CID 156596391

IUPAChexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C6H8O7.3C4H6O5.6Ca.6H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*5-2(4(8)9)1-3(6)7;;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*2,5H,1H2,(H,6,7)(H,8,9);;;;;;;6*1H2/q;;;;;6*+2;;;;;;/p-12
InChIKeyFIMXXQGNZLGRCQ-UHFFFAOYSA-B
MW1122.97 g/mol
LogP-29.03
Rot. Bonds19

About hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate

hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate (PubChem CID 156596391) has the molecular formula C24H34Ca6O35 and a molecular weight of 1122.97 g/mol. Its IUPAC name is hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate.

Molecular Properties

Compound Namehexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate
PubChem CID156596391
Molecular FormulaC24H34Ca6O35
Molecular Weight1122.97 g/mol
Exact Mass1121.86
IUPAC Namehexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C6H8O7.3C4H6O5.6Ca.6H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*5-2(4(8)9)1-3(6)7;;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*2,5H,1H2,(H,6,7)(H,8,9);;;;;;;6*1H2/q;;;;;6*+2;;;;;;/p-12
InChIKeyFIMXXQGNZLGRCQ-UHFFFAOYSA-B
XLogP-29.03
TPSA771.71 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.97
LogP ≤ 5-29.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

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Frequently Asked Questions

What is the IUPAC name of hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate?
The IUPAC name of hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate (CID 156596391) is hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate.
What is the SMILES notation for hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate?
The canonical SMILES for hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate is O.O.O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].O=C([O-])CC(O)C(=O)[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate?
The InChIKey is FIMXXQGNZLGRCQ-UHFFFAOYSA-B. The full InChI is InChI=1S/2C6H8O7.3C4H6O5.6Ca.6H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*5-2(4(8)9)1-3(6)7;;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*2,5H,1H2,(H,6,7)(H,8,9);;;;;;;6*1H2/q;;;;;6*+2;;;;;;/p-12.
What are the key properties of hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate?
hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate has a molecular weight of 1122.97 g/mol, XLogP of -29.03, 19 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for hexacalcium;tris(2-hydroxybutanedioate);bis(2-hydroxypropane-1,2,3-tricarboxylate);hexahydrate is sourced from PubChem (CID 156596391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).