(6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H12BrNO6S — CID 70564862

About (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70564862) has the molecular formula C11H12BrNO6S and a molecular weight of 366.19 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70564862
• Molecular Formula: C11H12BrNO6S
• Molecular Weight: 366.19 g/mol
• Exact Mass: 364.96
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@]1(Br)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C11H12BrNO6S/c1-5(14)19-3-6-4-20-10-11(12,18-2)9(17)13(10)7(6)8(15)16/h10H,3-4H2,1-2H3,(H,15,16)/t10-,11-/m1/s1
• InChIKey: BQRSZOLWVYNCDY-GHMZBOCLSA-N
• XLogP: 0.54
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.19
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70564862) is (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@]1(Br)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BQRSZOLWVYNCDY-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H12BrNO6S/c1-5(14)19-3-6-4-20-10-11(12,18-2)9(17)13(10)7(6)8(15)16/h10H,3-4H2,1-2H3,(H,15,16)/t10-,11-/m1/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 366.19 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70564862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).