4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide

C14H24O10P2 — CID 138749351

IUPAC4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide
SMILESO=P12OCC(COCCCCOCC34COP(=O)(OC3)OC4)(CO1)CO2
InChIInChI=1S/C14H24O10P2/c15-25-19-7-13(8-20-25,9-21-25)5-17-3-1-2-4-18-6-14-10-22-26(16,23-11-14)24-12-14/h1-12H2
InChIKeyCYMCTVIHTHRXLG-UHFFFAOYSA-N
MW414.28 g/mol
LogP2.14
Rot. Bonds9

About 4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide

4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide (PubChem CID 138749351) has the molecular formula C14H24O10P2 and a molecular weight of 414.28 g/mol. Its IUPAC name is 4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide.

Molecular Properties

Compound Name4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide
PubChem CID138749351
Molecular FormulaC14H24O10P2
Molecular Weight414.28 g/mol
Exact Mass414.08
IUPAC Name4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide
SMILESO=P12OCC(COCCCCOCC34COP(=O)(OC3)OC4)(CO1)CO2
InChIInChI=1S/C14H24O10P2/c15-25-19-7-13(8-20-25,9-21-25)5-17-3-1-2-4-18-6-14-10-22-26(16,23-11-14)24-12-14/h1-12H2
InChIKeyCYMCTVIHTHRXLG-UHFFFAOYSA-N
XLogP2.14
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide?
The IUPAC name of 4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide (CID 138749351) is 4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide.
What is the SMILES notation for 4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide?
The canonical SMILES for 4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide is O=P12OCC(COCCCCOCC34COP(=O)(OC3)OC4)(CO1)CO2.
What is the InChIKey of 4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide?
The InChIKey is CYMCTVIHTHRXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O10P2/c15-25-19-7-13(8-20-25,9-21-25)5-17-3-1-2-4-18-6-14-10-22-26(16,23-11-14)24-12-14/h1-12H2.
What are the key properties of 4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide?
4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide has a molecular weight of 414.28 g/mol, XLogP of 2.14, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]butoxymethyl]-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octane 1-oxide is sourced from PubChem (CID 138749351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).