[(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate

C46H57O5PSi — CID 58304461

About [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate

[(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate (PubChem CID 58304461) has the molecular formula C46H57O5PSi and a molecular weight of 749.02 g/mol. Its IUPAC name is [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate.

Molecular Properties

• Compound Name: [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate
• PubChem CID: 58304461
• Molecular Formula: C46H57O5PSi
• Molecular Weight: 749.02 g/mol
• Exact Mass: 748.37
• IUPAC Name: [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate
• SMILES: COPCC(CC/C=C/c1cc(C)cc(C)c1C(C)=O)C(/C=C\C[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1
• InChI: InChI=1S/C46H57O5PSi/c1-34-31-35(2)44(37(4)47)39(32-34)24-18-19-25-40(33-52-49-8)43(50-45(48)38-22-12-9-13-23-38)30-20-21-36(3)51-53(46(5,6)7,41-26-14-10-15-27-41)42-28-16-11-17-29-42/h9-18,20,22-24,26-32,36,40,43,52H,19,21,25,33H2,1-8H3/b24-18+,30-20-/t36-,40?,43?/m0/s1
• InChIKey: YVLMUTBTNNXKHK-DMPCBUNNSA-N
• XLogP: 10.29
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.02
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate?

The IUPAC name of [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate (CID 58304461) is [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate.

What is the SMILES notation for [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate?

The canonical SMILES for [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate is COPCC(CC/C=C/c1cc(C)cc(C)c1C(C)=O)C(/C=C\C[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1.

What is the InChIKey of [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate?

The InChIKey is YVLMUTBTNNXKHK-DMPCBUNNSA-N. The full InChI is InChI=1S/C46H57O5PSi/c1-34-31-35(2)44(37(4)47)39(32-34)24-18-19-25-40(33-52-49-8)43(50-45(48)38-22-12-9-13-23-38)30-20-21-36(3)51-53(46(5,6)7,41-26-14-10-15-27-41)42-28-16-11-17-29-42/h9-18,20,22-24,26-32,36,40,43,52H,19,21,25,33H2,1-8H3/b24-18+,30-20-/t36-,40?,43?/m0/s1.

What are the key properties of [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate?

[(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate has a molecular weight of 749.02 g/mol, XLogP of 10.29, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,5S,7Z,10S)-1-(2-acetyl-3,5-dimethylphenyl)-10-[tert-butyl(diphenyl)silyl]oxy-5-(methoxyphosphanylmethyl)undeca-1,7-dien-6-yl] benzoate is sourced from PubChem (CID 58304461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).