(6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H22N2O5SSi — CID 54347972

About (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54347972) has the molecular formula C15H22N2O5SSi and a molecular weight of 370.50 g/mol. Its IUPAC name is (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54347972
• Molecular Formula: C15H22N2O5SSi
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.10
• IUPAC Name: (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC=CC1=C(C(=O)O)N2C(=O)C(N[Si](C)(C)C)[C@@H]2SC1
• InChI: InChI=1S/C15H22N2O5SSi/c1-9(18)22-7-5-6-10-8-23-14-11(16-24(2,3)4)13(19)17(14)12(10)15(20)21/h5-6,11,14,16H,7-8H2,1-4H3,(H,20,21)/t11?,14-/m0/s1
• InChIKey: UDQNBTRGIAYBKY-IAXJKZSUSA-N
• XLogP: 1.15
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.50
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
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 (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54347972) is (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC=CC1=C(C(=O)O)N2C(=O)C(N[Si](C)(C)C)[C@@H]2SC1.

What is the InChIKey of (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UDQNBTRGIAYBKY-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H22N2O5SSi/c1-9(18)22-7-5-6-10-8-23-14-11(16-24(2,3)4)13(19)17(14)12(10)15(20)21/h5-6,11,14,16H,7-8H2,1-4H3,(H,20,21)/t11?,14-/m0/s1.

What are the key properties of (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 370.50 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(3-acetyloxyprop-1-enyl)-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54347972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).