(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate

C8H13O6P — CID 59073119

IUPAC(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate
SMILESCCC(=O)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C8H13O6P/c1-2-7(9)11-3-8-4-12-15(10,13-5-8)14-6-8/h2-6H2,1H3
InChIKeyUMDJYBMMAQOUKP-UHFFFAOYSA-N
MW236.16 g/mol
LogP1.11
Rot. Bonds3

About (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate

(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate (PubChem CID 59073119) has the molecular formula C8H13O6P and a molecular weight of 236.16 g/mol. Its IUPAC name is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate.

Molecular Properties

Compound Name(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate
PubChem CID59073119
Molecular FormulaC8H13O6P
Molecular Weight236.16 g/mol
Exact Mass236.04
IUPAC Name(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate
SMILESCCC(=O)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C8H13O6P/c1-2-7(9)11-3-8-4-12-15(10,13-5-8)14-6-8/h2-6H2,1H3
InChIKeyUMDJYBMMAQOUKP-UHFFFAOYSA-N
XLogP1.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate?
The IUPAC name of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate (CID 59073119) is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate.
What is the SMILES notation for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate?
The canonical SMILES for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate is CCC(=O)OCC12COP(=O)(OC1)OC2.
What is the InChIKey of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate?
The InChIKey is UMDJYBMMAQOUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O6P/c1-2-7(9)11-3-8-4-12-15(10,13-5-8)14-6-8/h2-6H2,1H3.
What are the key properties of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate?
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate has a molecular weight of 236.16 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl propanoate is sourced from PubChem (CID 59073119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).