methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate

C29H40O3S2Si — CID 134875375

About methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate

methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate (PubChem CID 134875375) has the molecular formula C29H40O3S2Si and a molecular weight of 528.86 g/mol. Its IUPAC name is methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate
• PubChem CID: 134875375
• Molecular Formula: C29H40O3S2Si
• Molecular Weight: 528.86 g/mol
• Exact Mass: 528.22
• IUPAC Name: methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate
• SMILES: CCSC(C[C@H](/C=C\C=C\C(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SCC
• InChI: InChI=1S/C29H40O3S2Si/c1-7-33-28(34-8-2)23-24(17-15-16-22-27(30)31-6)32-35(29(3,4)5,25-18-11-9-12-19-25)26-20-13-10-14-21-26/h9-22,24,28H,7-8,23H2,1-6H3/b17-15-,22-16+/t24-/m0/s1
• InChIKey: ZUGFOQRACJUDIZ-MGBBHTGOSA-N
• XLogP: 6.44
• TPSA: 35.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.86
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate?

The IUPAC name of methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate (CID 134875375) is methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate.

What is the SMILES notation for methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate?

The canonical SMILES for methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate is CCSC(C[C@H](/C=C\C=C\C(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SCC.

What is the InChIKey of methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate?

The InChIKey is ZUGFOQRACJUDIZ-MGBBHTGOSA-N. The full InChI is InChI=1S/C29H40O3S2Si/c1-7-33-28(34-8-2)23-24(17-15-16-22-27(30)31-6)32-35(29(3,4)5,25-18-11-9-12-19-25)26-20-13-10-14-21-26/h9-22,24,28H,7-8,23H2,1-6H3/b17-15-,22-16+/t24-/m0/s1.

What are the key properties of methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate?

methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate has a molecular weight of 528.86 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4Z,6R)-6-[tert-butyl(diphenyl)silyl]oxy-8,8-bis(ethylsulfanyl)octa-2,4-dienoate is sourced from PubChem (CID 134875375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).