2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide

C43H52IO4P — CID 11274338

About 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide

2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide (PubChem CID 11274338) has the molecular formula C43H52IO4P and a molecular weight of 790.76 g/mol. Its IUPAC name is 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide.

Molecular Properties

• Compound Name: 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide
• PubChem CID: 11274338
• Molecular Formula: C43H52IO4P
• Molecular Weight: 790.76 g/mol
• Exact Mass: 790.26
• IUPAC Name: 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide
• SMILES: COc1ccc(CO[C@H](C)CCC/C=C/C=C/[C@H]2C[C@H](CC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)OC(C)(C)O2)cc1.[I-]
• InChI: InChI=1S/C43H52O4P.HI/c1-35(45-34-36-27-29-37(44-4)30-28-36)19-11-6-5-7-12-20-38-33-39(47-43(2,3)46-38)31-32-48(40-21-13-8-14-22-40,41-23-15-9-16-24-41)42-25-17-10-18-26-42;/h5,7-10,12-18,20-30,35,38-39H,6,11,19,31-34H2,1-4H3;1H/q+1;/p-1/b7-5+,20-12+;/t35-,38+,39+;/m1./s1
• InChIKey: MARGHCACEJZFFI-WOVNEYCHSA-M
• XLogP: 6.18
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.76
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide?

The IUPAC name of 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide (CID 11274338) is 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide.

What is the SMILES notation for 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide?

The canonical SMILES for 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide is COc1ccc(CO[C@H](C)CCC/C=C/C=C/[C@H]2C[C@H](CC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)OC(C)(C)O2)cc1.[I-].

What is the InChIKey of 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide?

The InChIKey is MARGHCACEJZFFI-WOVNEYCHSA-M. The full InChI is InChI=1S/C43H52O4P.HI/c1-35(45-34-36-27-29-37(44-4)30-28-36)19-11-6-5-7-12-20-38-33-39(47-43(2,3)46-38)31-32-48(40-21-13-8-14-22-40,41-23-15-9-16-24-41)42-25-17-10-18-26-42;/h5,7-10,12-18,20-30,35,38-39H,6,11,19,31-34H2,1-4H3;1H/q+1;/p-1/b7-5+,20-12+;/t35-,38+,39+;/m1./s1.

What are the key properties of 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide?

2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide has a molecular weight of 790.76 g/mol, XLogP of 6.18, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6R)-6-[(1E,3E,8R)-8-[(4-methoxyphenyl)methoxy]nona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl-triphenylphosphanium iodide is sourced from PubChem (CID 11274338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).