tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid

C6H17Ca3O8P — CID 173156973

IUPACtricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid
SMILESCC1OC(=O)C(C)OC1=O.O=P(O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/C6H8O4.3Ca.H3O4P.6H/c1-3-5(7)10-4(2)6(8)9-3;;;;1-5(2,3)4;;;;;;/h3-4H,1-2H3;;;;(H3,1,2,3,4);;;;;;/q;3*+2;;6*-1
InChIKeyANUMVXNSWCWWHP-UHFFFAOYSA-N
MW368.40 g/mol
LogP-1.53
Rot. Bonds

About tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid

tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid (PubChem CID 173156973) has the molecular formula C6H17Ca3O8P and a molecular weight of 368.40 g/mol. Its IUPAC name is tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid.

Molecular Properties

Compound Nametricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid
PubChem CID173156973
Molecular FormulaC6H17Ca3O8P
Molecular Weight368.40 g/mol
Exact Mass367.95
IUPAC Nametricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid
SMILESCC1OC(=O)C(C)OC1=O.O=P(O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/C6H8O4.3Ca.H3O4P.6H/c1-3-5(7)10-4(2)6(8)9-3;;;;1-5(2,3)4;;;;;;/h3-4H,1-2H3;;;;(H3,1,2,3,4);;;;;;/q;3*+2;;6*-1
InChIKeyANUMVXNSWCWWHP-UHFFFAOYSA-N
XLogP-1.53
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid?
The IUPAC name of tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid (CID 173156973) is tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid.
What is the SMILES notation for tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid?
The canonical SMILES for tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid is CC1OC(=O)C(C)OC1=O.O=P(O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid?
The InChIKey is ANUMVXNSWCWWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.3Ca.H3O4P.6H/c1-3-5(7)10-4(2)6(8)9-3;;;;1-5(2,3)4;;;;;;/h3-4H,1-2H3;;;;(H3,1,2,3,4);;;;;;/q;3*+2;;6*-1.
What are the key properties of tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid?
tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid has a molecular weight of 368.40 g/mol, XLogP of -1.53, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid is sourced from PubChem (CID 173156973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).