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

C18H18N2O7S — CID 40652072

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

(6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 40652072) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 40652072
• Molecular Formula: C18H18N2O7S
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.08
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1cccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)c1
• InChI: InChI=1S/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-13(16(23)20(17)14(11)18(24)25)19-15(22)10-4-3-5-12(6-10)26-2/h3-6,13,17H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t13-,17-/m1/s1
• InChIKey: HTORUOANNWLKMH-CXAGYDPISA-N
• XLogP: 0.61
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 40652072) is (6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1cccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)c1.

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

The InChIKey is HTORUOANNWLKMH-CXAGYDPISA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-13(16(23)20(17)14(11)18(24)25)19-15(22)10-4-3-5-12(6-10)26-2/h3-6,13,17H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t13-,17-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 406.42 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 40652072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).