benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H20F3NO8S2 — CID 134884742

About benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 134884742) has the molecular formula C26H20F3NO8S2 and a molecular weight of 595.57 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 134884742
• Molecular Formula: C26H20F3NO8S2
• Molecular Weight: 595.57 g/mol
• Exact Mass: 595.06
• IUPAC Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C#C[C@@]1(OS(=O)(=O)C(F)(F)F)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C26H20F3NO8S2/c1-3-25(38-40(34,35)26(27,28)29)23(33)30-20(19(14-36-16(2)31)15-39-24(25)30)22(32)37-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h1,4-13,21,24H,14-15H2,2H3/t24-,25-/m1/s1
• InChIKey: NRUPAGZTSXDJHW-JWQCQUIFSA-N
• XLogP: 3.29
• TPSA: 116.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 134884742) is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C#C[C@@]1(OS(=O)(=O)C(F)(F)F)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21.

What is the InChIKey of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NRUPAGZTSXDJHW-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H20F3NO8S2/c1-3-25(38-40(34,35)26(27,28)29)23(33)30-20(19(14-36-16(2)31)15-39-24(25)30)22(32)37-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h1,4-13,21,24H,14-15H2,2H3/t24-,25-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 595.57 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-ethynyl-8-oxo-7-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 134884742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).