[[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate

C20H34O29P8 — CID 134169097

IUPAC[[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate
SMILESO=P(O)(OP(=O)(O)OP(=O)(OCC12COP(=O)(OC1)OC2)OCC12COP(=O)(OC1)OC2)OP(=O)(OCC12COP(=O)(OC1)OC2)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C20H34O29P8/c21-50(22,48-56(29,43-13-17-1-31-52(25,32-2-17)33-3-17)44-14-18-4-34-53(26,35-5-18)36-6-18)47-51(23,24)49-57(30,45-15-19-7-37-54(27,38-8-19)39-9-19)46-16-20-10-40-55(28,41-11-20)42-12-20/h1-16H2,(H,21,22)(H,23,24)
InChIKeyRJYLSXQWILGJSJ-UHFFFAOYSA-N
MW986.25 g/mol
LogP4.21
Rot. Bonds18

About [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate

[[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate (PubChem CID 134169097) has the molecular formula C20H34O29P8 and a molecular weight of 986.25 g/mol. Its IUPAC name is [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate.

Molecular Properties

Compound Name[[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate
PubChem CID134169097
Molecular FormulaC20H34O29P8
Molecular Weight986.25 g/mol
Exact Mass985.91
IUPAC Name[[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate
SMILESO=P(O)(OP(=O)(O)OP(=O)(OCC12COP(=O)(OC1)OC2)OCC12COP(=O)(OC1)OC2)OP(=O)(OCC12COP(=O)(OC1)OC2)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C20H34O29P8/c21-50(22,48-56(29,43-13-17-1-31-52(25,32-2-17)33-3-17)44-14-18-4-34-53(26,35-5-18)36-6-18)47-51(23,24)49-57(30,45-15-19-7-37-54(27,38-8-19)39-9-19)46-16-20-10-40-55(28,41-11-20)42-12-20/h1-16H2,(H,21,22)(H,23,24)
InChIKeyRJYLSXQWILGJSJ-UHFFFAOYSA-N
XLogP4.21
TPSA352.39 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.25
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate?
The IUPAC name of [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate (CID 134169097) is [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate.
What is the SMILES notation for [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate?
The canonical SMILES for [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate is O=P(O)(OP(=O)(O)OP(=O)(OCC12COP(=O)(OC1)OC2)OCC12COP(=O)(OC1)OC2)OP(=O)(OCC12COP(=O)(OC1)OC2)OCC12COP(=O)(OC1)OC2.
What is the InChIKey of [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate?
The InChIKey is RJYLSXQWILGJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O29P8/c21-50(22,48-56(29,43-13-17-1-31-52(25,32-2-17)33-3-17)44-14-18-4-34-53(26,35-5-18)36-6-18)47-51(23,24)49-57(30,45-15-19-7-37-54(27,38-8-19)39-9-19)46-16-20-10-40-55(28,41-11-20)42-12-20/h1-16H2,(H,21,22)(H,23,24).
What are the key properties of [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate?
[[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate has a molecular weight of 986.25 g/mol, XLogP of 4.21, 18 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [[bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methoxy]phosphoryloxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] phosphate is sourced from PubChem (CID 134169097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).