[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium

C30H34IO3P — CID 169074604

About [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium

[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium (PubChem CID 169074604) has the molecular formula C30H34IO3P and a molecular weight of 600.48 g/mol. Its IUPAC name is [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium.

Molecular Properties

• Compound Name: [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium
• PubChem CID: 169074604
• Molecular Formula: C30H34IO3P
• Molecular Weight: 600.48 g/mol
• Exact Mass: 600.13
• IUPAC Name: [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium
• SMILES: CC12COC(CC/C=C\CC[I-][P+](c3ccccc3)(c3ccccc3)c3ccccc3)(OC1)OC2
• InChI: InChI=1S/C30H34IO3P/c1-29-23-32-30(33-24-29,34-25-29)21-13-2-3-14-22-31-35(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h2-12,15-20H,13-14,21-25H2,1H3/b3-2-
• InChIKey: ZFDWPXQBADPMFB-IHWYPQMZSA-N
• XLogP: 2.45
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium?

The IUPAC name of [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium (CID 169074604) is [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium.

What is the SMILES notation for [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium?

The canonical SMILES for [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium is CC12COC(CC/C=C\CC[I-][P+](c3ccccc3)(c3ccccc3)c3ccccc3)(OC1)OC2.

What is the InChIKey of [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium?

The InChIKey is ZFDWPXQBADPMFB-IHWYPQMZSA-N. The full InChI is InChI=1S/C30H34IO3P/c1-29-23-32-30(33-24-29,34-25-29)21-13-2-3-14-22-31-35(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h2-12,15-20H,13-14,21-25H2,1H3/b3-2-.

What are the key properties of [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium?

[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium has a molecular weight of 600.48 g/mol, XLogP of 2.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-3-enyl]iodanuidyl-triphenylphosphanium is sourced from PubChem (CID 169074604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).