(6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H20N6O8S — CID 57178657

About (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57178657) has the molecular formula C16H20N6O8S and a molecular weight of 456.44 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57178657
• Molecular Formula: C16H20N6O8S
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.11
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCCOC1(NC(=O)Cc2nn[nH]n2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C16H20N6O8S/c1-8(23)29-6-9-7-31-15-16(30-4-3-28-2,14(27)22(15)12(9)13(25)26)17-11(24)5-10-18-20-21-19-10/h15H,3-7H2,1-2H3,(H,17,24)(H,25,26)(H,18,19,20,21)/t15-,16?/m1/s1
• InChIKey: IRIYKNZAICKTSC-AAFJCEBUSA-N
• XLogP: -1.97
• TPSA: 185.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57178657) is (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCCOC1(NC(=O)Cc2nn[nH]n2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IRIYKNZAICKTSC-AAFJCEBUSA-N. The full InChI is InChI=1S/C16H20N6O8S/c1-8(23)29-6-9-7-31-15-16(30-4-3-28-2,14(27)22(15)12(9)13(25)26)17-11(24)5-10-18-20-21-19-10/h15H,3-7H2,1-2H3,(H,17,24)(H,25,26)(H,18,19,20,21)/t15-,16?/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 456.44 g/mol, XLogP of -1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-(2-methoxyethoxy)-8-oxo-7-[[2-(2H-tetrazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57178657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).