(6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H12N2O6S — CID 67941352

About (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67941352) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67941352
• Molecular Formula: C12H12N2O6S
• Molecular Weight: 312.30 g/mol
• Exact Mass: 312.04
• IUPAC Name: (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(OCC3=CC(=O)OC3)CS[C@H]12
• InChI: InChI=1S/C12H12N2O6S/c13-8-10(16)14-9(12(17)18)6(4-21-11(8)14)19-2-5-1-7(15)20-3-5/h1,8,11H,2-4,13H2,(H,17,18)/t8-,11-/m1/s1
• InChIKey: XAUZGOFHMTWDAN-LDYMZIIASA-N
• XLogP: -0.98
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.30
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67941352) is (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(OCC3=CC(=O)OC3)CS[C@H]12.

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

The InChIKey is XAUZGOFHMTWDAN-LDYMZIIASA-N. The full InChI is InChI=1S/C12H12N2O6S/c13-8-10(16)14-9(12(17)18)6(4-21-11(8)14)19-2-5-1-7(15)20-3-5/h1,8,11H,2-4,13H2,(H,17,18)/t8-,11-/m1/s1.

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

(6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-8-oxo-3-[(5-oxo-2H-furan-3-yl)methoxy]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67941352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).