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

C27H29NO5SSn — CID 11103968

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

benzhydryl (6R,7E)-3-(acetyloxymethyl)-8-oxo-7-(trimethylstannylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11103968) has the molecular formula C27H29NO5SSn and a molecular weight of 598.31 g/mol. Its IUPAC name is benzhydryl (6R,7E)-3-(acetyloxymethyl)-8-oxo-7-(trimethylstannylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7E)-3-(acetyloxymethyl)-8-oxo-7-(trimethylstannylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11103968
• Molecular Formula: C27H29NO5SSn
• Molecular Weight: 598.31 g/mol
• Exact Mass: 599.08
• IUPAC Name: benzhydryl (6R,7E)-3-(acetyloxymethyl)-8-oxo-7-(trimethylstannylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C\[Sn](C)(C)C)[C@H]2SC1
• InChI: InChI=1S/C24H20NO5S.3CH3.Sn/c1-15-22(27)25-20(19(13-29-16(2)26)14-31-23(15)25)24(28)30-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18;;;;/h1,3-12,21,23H,13-14H2,2H3;3*1H3;/t23-;;;;/m1..../s1
• InChIKey: DCBNPBLNAOQIGC-SKROYXCESA-N
• XLogP: 4.86
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.31
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6R,7E)-3-(acetyloxymethyl)-8-oxo-7-(trimethylstannylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11103968) is benzhydryl (6R,7E)-3-(acetyloxymethyl)-8-oxo-7-(trimethylstannylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7E)-3-(acetyloxymethyl)-8-oxo-7-(trimethylstannylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C\[Sn](C)(C)C)[C@H]2SC1.

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

The InChIKey is DCBNPBLNAOQIGC-SKROYXCESA-N. The full InChI is InChI=1S/C24H20NO5S.3CH3.Sn/c1-15-22(27)25-20(19(13-29-16(2)26)14-31-23(15)25)24(28)30-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18;;;;/h1,3-12,21,23H,13-14H2,2H3;3*1H3;/t23-;;;;/m1..../s1.

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

benzhydryl (6R,7E)-3-(acetyloxymethyl)-8-oxo-7-(trimethylstannylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 598.31 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7E)-3-(acetyloxymethyl)-8-oxo-7-(trimethylstannylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11103968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).