[[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium

C28H28Cl6N2O6PS+ — CID 173447602

About [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium

[[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium (PubChem CID 173447602) has the molecular formula C28H28Cl6N2O6PS+ and a molecular weight of 764.30 g/mol. Its IUPAC name is [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium.

Molecular Properties

• Compound Name: [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium
• PubChem CID: 173447602
• Molecular Formula: C28H28Cl6N2O6PS+
• Molecular Weight: 764.30 g/mol
• Exact Mass: 760.95
• IUPAC Name: [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium
• SMILES: CO[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(N[PH+](CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl)OC(C)=O)CS[C@H]12
• InChI: InChI=1S/C28H27Cl6N2O6PS/c1-16(37)41-23(35-43(14-27(29,30)31)15-28(32,33)34)19-13-44-25-22(40-2)24(38)36(25)20(19)26(39)42-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,21-23,25,35H,13-15H2,1-2H3/p+1/t22-,23?,25-/m1/s1
• InChIKey: YSXNJCWSOUFEMT-VJBIEYCASA-O
• XLogP: 6.85
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.30
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium?

The IUPAC name of [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium (CID 173447602) is [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium.

What is the SMILES notation for [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium?

The canonical SMILES for [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium is CO[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(N[PH+](CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl)OC(C)=O)CS[C@H]12.

What is the InChIKey of [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium?

The InChIKey is YSXNJCWSOUFEMT-VJBIEYCASA-O. The full InChI is InChI=1S/C28H27Cl6N2O6PS/c1-16(37)41-23(35-43(14-27(29,30)31)15-28(32,33)34)19-13-44-25-22(40-2)24(38)36(25)20(19)26(39)42-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,21-23,25,35H,13-15H2,1-2H3/p+1/t22-,23?,25-/m1/s1.

What are the key properties of [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium?

[[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium has a molecular weight of 764.30 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[acetyloxy-[(6R,7R)-2-benzhydryloxycarbonyl-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]amino]-bis(2,2,2-trichloroethyl)phosphanium is sourced from PubChem (CID 173447602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).