2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate

C22H44O4SSi2 — CID 90362165

About 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate

2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate (PubChem CID 90362165) has the molecular formula C22H44O4SSi2 and a molecular weight of 460.83 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate
• PubChem CID: 90362165
• Molecular Formula: C22H44O4SSi2
• Molecular Weight: 460.83 g/mol
• Exact Mass: 460.25
• IUPAC Name: 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate
• SMILES: CCCC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H44O4SSi2/c1-10-13-21(24)27-16-12-11-14-19(26-29(8,9)22(2,3)4)18-20(23)25-15-17-28(5,6)7/h11,14,19H,10,12-13,15-18H2,1-9H3/b14-11+/t19-/m1/s1
• InChIKey: KRBFEMKRNWMIDH-FIIODCPWSA-N
• XLogP: 6.65
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.83
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate?

The IUPAC name of 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate (CID 90362165) is 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate.

What is the SMILES notation for 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate?

The canonical SMILES for 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate is CCCC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate?

The InChIKey is KRBFEMKRNWMIDH-FIIODCPWSA-N. The full InChI is InChI=1S/C22H44O4SSi2/c1-10-13-21(24)27-16-12-11-14-19(26-29(8,9)22(2,3)4)18-20(23)25-15-17-28(5,6)7/h11,14,19H,10,12-13,15-18H2,1-9H3/b14-11+/t19-/m1/s1.

What are the key properties of 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate?

2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate has a molecular weight of 460.83 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (E,3S)-7-butanoylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxyhept-4-enoate is sourced from PubChem (CID 90362165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).