tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate

C12H26Ca3O22 — CID 86269183

IUPACtricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
SMILESO.O.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-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C6H8O7.3Ca.8H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;8*1H2/q;;3*+2;;;;;;;;/p-6
InChIKeyBNYUUHKCWZOEIE-UHFFFAOYSA-H
MW642.55 g/mol
LogP-18.25
Rot. Bonds10

About tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate

tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate (PubChem CID 86269183) has the molecular formula C12H26Ca3O22 and a molecular weight of 642.55 g/mol. Its IUPAC name is tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate.

Molecular Properties

Compound Nametricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
PubChem CID86269183
Molecular FormulaC12H26Ca3O22
Molecular Weight642.55 g/mol
Exact Mass641.98
IUPAC Nametricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
SMILESO.O.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-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C6H8O7.3Ca.8H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;8*1H2/q;;3*+2;;;;;;;;/p-6
InChIKeyBNYUUHKCWZOEIE-UHFFFAOYSA-H
XLogP-18.25
TPSA533.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.55
LogP ≤ 5-18.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 23154181
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bismuth;2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 175376328
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(lead(2+));trihydrate
CID 2735068
2-hydroxypropane-1,2,3-tricarboxylate;nickel(3+);dihydrate
CID 160518842
trimagnesium;bis(2-hydroxypropane-1,2,3-tricarboxylate);nonahydrate
CID 53249332
trimagnesium;bis(2-hydroxypropane-1,2,3-tricarboxylate);heptahydrate
CID 172770656
dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
CID 174838282
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021

Frequently Asked Questions

What is the IUPAC name of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate?
The IUPAC name of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate (CID 86269183) is tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate.
What is the SMILES notation for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate?
The canonical SMILES for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate is O.O.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-].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate?
The InChIKey is BNYUUHKCWZOEIE-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H8O7.3Ca.8H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;8*1H2/q;;3*+2;;;;;;;;/p-6.
What are the key properties of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate?
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate has a molecular weight of 642.55 g/mol, XLogP of -18.25, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate is sourced from PubChem (CID 86269183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).