trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H21NO5SSi — CID 58877677

About trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 58877677) has the molecular formula C14H21NO5SSi and a molecular weight of 343.48 g/mol. Its IUPAC name is trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 58877677
• Molecular Formula: C14H21NO5SSi
• Molecular Weight: 343.48 g/mol
• Exact Mass: 343.09
• IUPAC Name: trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(C)C2SC1
• InChI: InChI=1S/C14H21NO5SSi/c1-8-12(17)15-11(14(18)20-22(3,4)5)10(6-19-9(2)16)7-21-13(8)15/h8,13H,6-7H2,1-5H3
• InChIKey: MABOSTSGXGDTRF-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.48
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 58877677) is trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)C(C)C2SC1.

What is the InChIKey of trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MABOSTSGXGDTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5SSi/c1-8-12(17)15-11(14(18)20-22(3,4)5)10(6-19-9(2)16)7-21-13(8)15/h8,13H,6-7H2,1-5H3.

What are the key properties of trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 343.48 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl 3-(acetyloxymethyl)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 58877677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).