(6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C13H15N2O6S- — CID 18397152

About (6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18397152) has the molecular formula C13H15N2O6S- and a molecular weight of 327.34 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18397152
• Molecular Formula: C13H15N2O6S-
• Molecular Weight: 327.34 g/mol
• Exact Mass: 327.07
• IUPAC Name: (6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)C1CCC(C2=C(C(=O)[O-])N3C(=O)[C@@H](N)[C@H]3SC2)O1
• InChI: InChI=1S/C13H16N2O6S/c1-20-13(19)7-3-2-6(21-7)5-4-22-11-8(14)10(16)15(11)9(5)12(17)18/h6-8,11H,2-4,14H2,1H3,(H,17,18)/p-1/t6?,7?,8-,11-/m1/s1
• InChIKey: PHQXWBZRXLMEMT-MNMOATOFSA-M
• XLogP: -2.05
• TPSA: 121.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.34
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18397152) is (6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1CCC(C2=C(C(=O)[O-])N3C(=O)[C@@H](N)[C@H]3SC2)O1.

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

The InChIKey is PHQXWBZRXLMEMT-MNMOATOFSA-M. The full InChI is InChI=1S/C13H16N2O6S/c1-20-13(19)7-3-2-6(21-7)5-4-22-11-8(14)10(16)15(11)9(5)12(17)18/h6-8,11H,2-4,14H2,1H3,(H,17,18)/p-1/t6?,7?,8-,11-/m1/s1.

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

(6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 327.34 g/mol, XLogP of -2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18397152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).