octacalcium;phosphate;pentahydrate

H10Ca8O9P+13 — CID 22051766

IUPACoctacalcium;phosphate;pentahydrate
SMILESO.O.O.O.O.O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/8Ca.H3O4P.5H2O/c;;;;;;;;1-5(2,3)4;;;;;/h;;;;;;;;(H3,1,2,3,4);5*1H2/q8*+2;;;;;;/p-3
InChIKeyAENLSWLSIQAAPU-UHFFFAOYSA-K
MW505.67 g/mol
LogP-9.99
Rot. Bonds

About octacalcium;phosphate;pentahydrate

octacalcium;phosphate;pentahydrate (PubChem CID 22051766) has the molecular formula H10Ca8O9P+13 and a molecular weight of 505.67 g/mol. Its IUPAC name is octacalcium;phosphate;pentahydrate.

Molecular Properties

Compound Nameoctacalcium;phosphate;pentahydrate
PubChem CID22051766
Molecular FormulaH10Ca8O9P+13
Molecular Weight505.67 g/mol
Exact Mass504.70
IUPAC Nameoctacalcium;phosphate;pentahydrate
SMILESO.O.O.O.O.O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/8Ca.H3O4P.5H2O/c;;;;;;;;1-5(2,3)4;;;;;/h;;;;;;;;(H3,1,2,3,4);5*1H2/q8*+2;;;;;;/p-3
InChIKeyAENLSWLSIQAAPU-UHFFFAOYSA-K
XLogP-9.99
TPSA243.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 5-9.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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phosphate octahydrate
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calcium;iron(2+);manganese(2+);diphosphate;hydrate
CID 173186000
calcium;magnesium;nickel(2+);diphosphate;hydrate
CID 173185995
cerium(3+);phosphate;dihydrate
CID 158488180
tris(titanium(4+));tetraphosphate;dihydrate
CID 172694967
tricalcium;silver;phosphate
CID 161015169
tris(iron(2+));diphosphate;dihydrate
CID 162235567
nonacalcium;trisodium;heptaphosphate
CID 173013514

Frequently Asked Questions

What is the IUPAC name of octacalcium;phosphate;pentahydrate?
The IUPAC name of octacalcium;phosphate;pentahydrate (CID 22051766) is octacalcium;phosphate;pentahydrate.
What is the SMILES notation for octacalcium;phosphate;pentahydrate?
The canonical SMILES for octacalcium;phosphate;pentahydrate is O.O.O.O.O.O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of octacalcium;phosphate;pentahydrate?
The InChIKey is AENLSWLSIQAAPU-UHFFFAOYSA-K. The full InChI is InChI=1S/8Ca.H3O4P.5H2O/c;;;;;;;;1-5(2,3)4;;;;;/h;;;;;;;;(H3,1,2,3,4);5*1H2/q8*+2;;;;;;/p-3.
What are the key properties of octacalcium;phosphate;pentahydrate?
octacalcium;phosphate;pentahydrate has a molecular weight of 505.67 g/mol, XLogP of -9.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octacalcium;phosphate;pentahydrate is sourced from PubChem (CID 22051766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).