benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H19NO6S — CID 100957651

About benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 100957651) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 100957651
• Molecular Formula: C20H19NO6S
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.09
• IUPAC Name: benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C#CC[C@@]1(O)C(=O)N2C(C(=O)OCc3ccccc3)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C20H19NO6S/c1-3-9-20(25)18(24)21-16(15(11-26-13(2)22)12-28-19(20)21)17(23)27-10-14-7-5-4-6-8-14/h1,4-8,19,25H,9-12H2,2H3/t19-,20-/m1/s1
• InChIKey: AMPAAVSWYVOOEU-WOJBJXKFSA-N
• XLogP: 1.22
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 100957651) is benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C#CC[C@@]1(O)C(=O)N2C(C(=O)OCc3ccccc3)=C(COC(C)=O)CS[C@@H]21.

What is the InChIKey of benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AMPAAVSWYVOOEU-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-3-9-20(25)18(24)21-16(15(11-26-13(2)22)12-28-19(20)21)17(23)27-10-14-7-5-4-6-8-14/h1,4-8,19,25H,9-12H2,2H3/t19-,20-/m1/s1.

What are the key properties of benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 100957651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).