(6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19NO8S — CID 154448089

About (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154448089) has the molecular formula C18H19NO8S and a molecular weight of 409.42 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154448089
• Molecular Formula: C18H19NO8S
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.08
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C(Cc3ccccc3)S(=O)(=O)[C@H]12
• InChI: InChI=1S/C18H19NO8S/c1-10(20)27-9-12-13(8-11-6-4-3-5-7-11)28(24,25)17-15(26-2)16(21)19(17)14(12)18(22)23/h3-7,13,15,17H,8-9H2,1-2H3,(H,22,23)/t13?,15-,17+/m0/s1
• InChIKey: MRLYUNPMWHJKKE-BOBJKBKNSA-N
• XLogP: 0.11
• TPSA: 127.28 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	409.42
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154448089) is (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C(Cc3ccccc3)S(=O)(=O)[C@H]12.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MRLYUNPMWHJKKE-BOBJKBKNSA-N. The full InChI is InChI=1S/C18H19NO8S/c1-10(20)27-9-12-13(8-11-6-4-3-5-7-11)28(24,25)17-15(26-2)16(21)19(17)14(12)18(22)23/h3-7,13,15,17H,8-9H2,1-2H3,(H,22,23)/t13?,15-,17+/m0/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-4-benzyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154448089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).