(6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H16N2O5S — CID 22817859

About (6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22817859) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22817859
• Molecular Formula: C13H16N2O5S
• Molecular Weight: 312.35 g/mol
• Exact Mass: 312.08
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CC[C@]1(N)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C13H16N2O5S/c1-3-4-13(14)11(19)15-9(10(17)18)8(5-20-7(2)16)6-21-12(13)15/h3,12H,1,4-6,14H2,2H3,(H,17,18)/t12-,13+/m1/s1
• InChIKey: TVAKRIGQZKFDHW-OLZOCXBDSA-N
• XLogP: 0.08
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.35
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22817859) is (6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC[C@]1(N)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

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

The InChIKey is TVAKRIGQZKFDHW-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-3-4-13(14)11(19)15-9(10(17)18)8(5-20-7(2)16)6-21-12(13)15/h3,12H,1,4-6,14H2,2H3,(H,17,18)/t12-,13+/m1/s1.

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

(6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22817859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).