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

C28H40O4SSi — CID 10553464

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

[(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dienyl] methanesulfonate (PubChem CID 10553464) has the molecular formula C28H40O4SSi and a molecular weight of 500.78 g/mol. Its IUPAC name is [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dienyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dienyl] methanesulfonate
• PubChem CID: 10553464
• Molecular Formula: C28H40O4SSi
• Molecular Weight: 500.78 g/mol
• Exact Mass: 500.24
• IUPAC Name: [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dienyl] methanesulfonate
• SMILES: CC/C(=C\CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(C)(=O)=O
• InChI: InChI=1S/C28H40O4SSi/c1-7-25(23-31-33(6,29)30)16-14-15-24(2)21-22-32-34(28(3,4)5,26-17-10-8-11-18-26)27-19-12-9-13-20-27/h8-13,16-21H,7,14-15,22-23H2,1-6H3/b24-21+,25-16+
• InChIKey: VBXRJKRUZZLAJJ-UWHCKCMLSA-N
• XLogP: 5.60
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.78
LogP ≤ 5	5.60
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-ethyl-6-methylocta-2,6-dienyl] methanesulfonate?

The IUPAC name of [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dienyl] methanesulfonate (CID 10553464) is [(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dienyl] methanesulfonate.

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

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

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

The InChIKey is VBXRJKRUZZLAJJ-UWHCKCMLSA-N. The full InChI is InChI=1S/C28H40O4SSi/c1-7-25(23-31-33(6,29)30)16-14-15-24(2)21-22-32-34(28(3,4)5,26-17-10-8-11-18-26)27-19-12-9-13-20-27/h8-13,16-21H,7,14-15,22-23H2,1-6H3/b24-21+,25-16+.

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

[(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dienyl] methanesulfonate has a molecular weight of 500.78 g/mol, XLogP of 5.60, 12 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-ethyl-6-methylocta-2,6-dienyl] methanesulfonate is sourced from PubChem (CID 10553464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).