[(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate

C29H42O4SSi — CID 10720612

About [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate

[(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate (PubChem CID 10720612) has the molecular formula C29H42O4SSi and a molecular weight of 514.80 g/mol. Its IUPAC name is [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate
• PubChem CID: 10720612
• Molecular Formula: C29H42O4SSi
• Molecular Weight: 514.80 g/mol
• Exact Mass: 514.26
• IUPAC Name: [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate
• SMILES: CC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC/C=C(\CC)COS(C)(=O)=O
• InChI: InChI=1S/C29H42O4SSi/c1-7-25(16-15-17-26(8-2)24-32-34(6,30)31)22-23-33-35(29(3,4)5,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-14,17-22H,7-8,15-16,23-24H2,1-6H3/b25-22+,26-17+
• InChIKey: LSQOFIATRAWPTE-BADXLTGQSA-N
• XLogP: 5.99
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.80
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate?

The IUPAC name of [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate (CID 10720612) is [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate.

What is the SMILES notation for [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate?

The canonical SMILES for [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate is CC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC/C=C(\CC)COS(C)(=O)=O.

What is the InChIKey of [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate?

The InChIKey is LSQOFIATRAWPTE-BADXLTGQSA-N. The full InChI is InChI=1S/C29H42O4SSi/c1-7-25(16-15-17-26(8-2)24-32-34(6,30)31)22-23-33-35(29(3,4)5,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-14,17-22H,7-8,15-16,23-24H2,1-6H3/b25-22+,26-17+.

What are the key properties of [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate?

[(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate has a molecular weight of 514.80 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-diethylocta-2,6-dienyl] methanesulfonate is sourced from PubChem (CID 10720612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).