(6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H18ClNO7S2 — CID 88746159

About (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88746159) has the molecular formula C15H18ClNO7S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88746159
• Molecular Formula: C15H18ClNO7S2
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.02
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-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@@](Cl)(SC(=O)OC(C)(C)C)[C@H]2SC1
• InChI: InChI=1S/C15H18ClNO7S2/c1-7(18)23-5-8-6-25-12-15(16,26-13(22)24-14(2,3)4)11(21)17(12)9(8)10(19)20/h12H,5-6H2,1-4H3,(H,19,20)/t12-,15-/m1/s1
• InChIKey: JOLNYOWJPBSINS-IUODEOHRSA-N
• XLogP: 2.41
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88746159) is (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-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@@](Cl)(SC(=O)OC(C)(C)C)[C@H]2SC1.

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

The InChIKey is JOLNYOWJPBSINS-IUODEOHRSA-N. The full InChI is InChI=1S/C15H18ClNO7S2/c1-7(18)23-5-8-6-25-12-15(16,26-13(22)24-14(2,3)4)11(21)17(12)9(8)10(19)20/h12H,5-6H2,1-4H3,(H,19,20)/t12-,15-/m1/s1.

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

(6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 423.90 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88746159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).