(6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H21N3O10S — CID 92906636

About (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 92906636) has the molecular formula C23H21N3O10S and a molecular weight of 531.50 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 92906636
• Molecular Formula: C23H21N3O10S
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.09
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)[C@H]2SC1
• InChI: InChI=1S/C23H21N3O10S/c1-11-7-14(3-5-16(11)26(32)33)35-9-15-4-6-17(36-15)20(28)24-18-21(29)25-19(23(30)31)13(8-34-12(2)27)10-37-22(18)25/h3-7,18,22H,8-10H2,1-2H3,(H,24,28)(H,30,31)/t18-,22-/m1/s1
• InChIKey: XRQXKQHEFWGWOX-XMSQKQJNSA-N
• XLogP: 1.99
• TPSA: 178.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 92906636) is (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XRQXKQHEFWGWOX-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H21N3O10S/c1-11-7-14(3-5-16(11)26(32)33)35-9-15-4-6-17(36-15)20(28)24-18-21(29)25-19(23(30)31)13(8-34-12(2)27)10-37-22(18)25/h3-7,18,22H,8-10H2,1-2H3,(H,24,28)(H,30,31)/t18-,22-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 531.50 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 92906636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).