(6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H17Cl6N2O6PS — CID 88799134

About (6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88799134) has the molecular formula C15H17Cl6N2O6PS and a molecular weight of 597.07 g/mol. Its IUPAC name is (6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88799134
• Molecular Formula: C15H17Cl6N2O6PS
• Molecular Weight: 597.07 g/mol
• Exact Mass: 593.87
• IUPAC Name: (6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@H]1C(=O)N2C(C(=O)O)=C(C(NP(CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl)OC(C)=O)CS[C@H]12
• InChI: InChI=1S/C15H17Cl6N2O6PS/c1-6(24)29-10(22-30(4-14(16,17)18)5-15(19,20)21)7-3-31-12-9(28-2)11(25)23(12)8(7)13(26)27/h9-10,12,22H,3-5H2,1-2H3,(H,26,27)/t9-,10?,12+/m0/s1
• InChIKey: MPYXSKWQYAENIG-VXFCFVAISA-N
• XLogP: 3.87
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.07
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88799134) is (6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-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-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(C(NP(CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl)OC(C)=O)CS[C@H]12.

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

The InChIKey is MPYXSKWQYAENIG-VXFCFVAISA-N. The full InChI is InChI=1S/C15H17Cl6N2O6PS/c1-6(24)29-10(22-30(4-14(16,17)18)5-15(19,20)21)7-3-31-12-9(28-2)11(25)23(12)8(7)13(26)27/h9-10,12,22H,3-5H2,1-2H3,(H,26,27)/t9-,10?,12+/m0/s1.

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

(6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 597.07 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-[acetyloxy-[bis(2,2,2-trichloroethyl)phosphanylamino]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88799134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).