dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate

C7H10O7P+ — CID 19816794

IUPACdimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CO[P+](=O)OC1
InChIInChI=1S/C7H10O7P/c1-11-5(8)7(6(9)12-2)3-13-15(10)14-4-7/h3-4H2,1-2H3/q+1
InChIKeyXHHGZNJIOGCURV-UHFFFAOYSA-N
MW237.12 g/mol
LogP0.02
Rot. Bonds2

About dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate

dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate (PubChem CID 19816794) has the molecular formula C7H10O7P+ and a molecular weight of 237.12 g/mol. Its IUPAC name is dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate
PubChem CID19816794
Molecular FormulaC7H10O7P+
Molecular Weight237.12 g/mol
Exact Mass237.02
IUPAC Namedimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CO[P+](=O)OC1
InChIInChI=1S/C7H10O7P/c1-11-5(8)7(6(9)12-2)3-13-15(10)14-4-7/h3-4H2,1-2H3/q+1
InChIKeyXHHGZNJIOGCURV-UHFFFAOYSA-N
XLogP0.02
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.12
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate?
The IUPAC name of dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate (CID 19816794) is dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate?
The canonical SMILES for dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)CO[P+](=O)OC1.
What is the InChIKey of dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate?
The InChIKey is XHHGZNJIOGCURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7P/c1-11-5(8)7(6(9)12-2)3-13-15(10)14-4-7/h3-4H2,1-2H3/q+1.
What are the key properties of dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate?
dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate has a molecular weight of 237.12 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-oxo-1,3,2-dioxaphosphinan-2-ium-5,5-dicarboxylate is sourced from PubChem (CID 19816794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).