1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid

C5H7O6P — CID 14144974

IUPAC1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid
SMILESO=C(O)C12COP(=O)(OC1)OC2
InChIInChI=1S/C5H7O6P/c6-4(7)5-1-9-12(8,10-2-5)11-3-5/h1-3H2,(H,6,7)
InChIKeyLRCNNSSGYIOSAF-UHFFFAOYSA-N
MW194.08 g/mol
LogP0.24
Rot. Bonds1

About 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid

1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 14144974) has the molecular formula C5H7O6P and a molecular weight of 194.08 g/mol. Its IUPAC name is 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid
PubChem CID14144974
Molecular FormulaC5H7O6P
Molecular Weight194.08 g/mol
Exact Mass194.00
IUPAC Name1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid
SMILESO=C(O)C12COP(=O)(OC1)OC2
InChIInChI=1S/C5H7O6P/c6-4(7)5-1-9-12(8,10-2-5)11-3-5/h1-3H2,(H,6,7)
InChIKeyLRCNNSSGYIOSAF-UHFFFAOYSA-N
XLogP0.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.08
LogP ≤ 50.24
H-Bond Donors ≤ 51
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 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid?
The IUPAC name of 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid (CID 14144974) is 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid.
What is the SMILES notation for 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid?
The canonical SMILES for 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid is O=C(O)C12COP(=O)(OC1)OC2.
What is the InChIKey of 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid?
The InChIKey is LRCNNSSGYIOSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O6P/c6-4(7)5-1-9-12(8,10-2-5)11-3-5/h1-3H2,(H,6,7).
What are the key properties of 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid?
1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 194.08 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 14144974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).