acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H27N3O10S — CID 22797194

About acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22797194) has the molecular formula C24H27N3O10S and a molecular weight of 549.56 g/mol. Its IUPAC name is acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22797194
• Molecular Formula: C24H27N3O10S
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.14
• IUPAC Name: acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCOC(=O)C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)C(N)CCc3ccc4c(c3)OCO4)C(=O)N12
• InChI: InChI=1S/C24H27N3O10S/c1-12(28)33-8-15-9-38-23-19(22(31)27(23)20(15)24(32)37-10-34-13(2)29)26-21(30)16(25)5-3-14-4-6-17-18(7-14)36-11-35-17/h4,6-7,16,19,23H,3,5,8-11,25H2,1-2H3,(H,26,30)/t16?,19-,23-/m1/s1
• InChIKey: MAPPLNRKPKZMLL-PEQOVZJCSA-N
• XLogP: -0.04
• TPSA: 172.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22797194) is acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCOC(=O)C1=C(COC(C)=O)CS[C@@H]2[C@H](NC(=O)C(N)CCc3ccc4c(c3)OCO4)C(=O)N12.

What is the InChIKey of acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MAPPLNRKPKZMLL-PEQOVZJCSA-N. The full InChI is InChI=1S/C24H27N3O10S/c1-12(28)33-8-15-9-38-23-19(22(31)27(23)20(15)24(32)37-10-34-13(2)29)26-21(30)16(25)5-3-14-4-6-17-18(7-14)36-11-35-17/h4,6-7,16,19,23H,3,5,8-11,25H2,1-2H3,(H,26,30)/t16?,19-,23-/m1/s1.

What are the key properties of acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 549.56 g/mol, XLogP of -0.04, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-4-(1,3-benzodioxol-5-yl)butanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22797194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).