(6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18N2O8S — CID 22790302

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22790302) has the molecular formula C18H18N2O8S and a molecular weight of 422.42 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]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-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22790302
• Molecular Formula: C18H18N2O8S
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.08
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]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)C(O)c3ccc(O)cc3)[C@H]2SC1
• InChI: InChI=1S/C18H18N2O8S/c1-8(21)28-6-10-7-29-17-12(16(25)20(17)13(10)18(26)27)19-15(24)14(23)9-2-4-11(22)5-3-9/h2-5,12,14,17,22-23H,6-7H2,1H3,(H,19,24)(H,26,27)/t12-,14?,17-/m1/s1
• InChIKey: VMSNDAHBDNRMQL-ZYFOBHMOSA-N
• XLogP: -0.27
• TPSA: 153.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]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-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22790302) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]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-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]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-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]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)C(O)c3ccc(O)cc3)[C@H]2SC1.

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

The InChIKey is VMSNDAHBDNRMQL-ZYFOBHMOSA-N. The full InChI is InChI=1S/C18H18N2O8S/c1-8(21)28-6-10-7-29-17-12(16(25)20(17)13(10)18(26)27)19-15(24)14(23)9-2-4-11(22)5-3-9/h2-5,12,14,17,22-23H,6-7H2,1H3,(H,19,24)(H,26,27)/t12-,14?,17-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 422.42 g/mol, XLogP of -0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22790302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).