(5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H13NO6S — CID 56607603

About (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56607603) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 56607603
• Molecular Formula: C15H13NO6S
• Molecular Weight: 335.34 g/mol
• Exact Mass: 335.05
• IUPAC Name: (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC1=C(C(=O)O)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2S1
• InChI: InChI=1S/C15H13NO6S/c1-8-11(15(19)20)16-13(18)12(14(16)23-8)22-10(17)7-21-9-5-3-2-4-6-9/h2-6,12,14H,7H2,1H3,(H,19,20)/t12-,14+/m0/s1
• InChIKey: PMMXECSIWSQAEG-GXTWGEPZSA-N
• XLogP: 1.21
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.34
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56607603) is (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2S1.

What is the InChIKey of (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is PMMXECSIWSQAEG-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-8-11(15(19)20)16-13(18)12(14(16)23-8)22-10(17)7-21-9-5-3-2-4-6-9/h2-6,12,14H,7H2,1H3,(H,19,20)/t12-,14+/m0/s1.

What are the key properties of (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 335.34 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56607603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).