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

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

(6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56979495) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is (6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	56979495
Molecular Formula	C12H12N2O5S
Molecular Weight	296.30 g/mol
Exact Mass	296.05
IUPAC Name	(6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	C#CC(OC(C)=O)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@H]2SC1
InChI	InChI=1S/C12H12N2O5S/c1-3-7(19-5(2)15)6-4-20-11-8(13)10(16)14(11)9(6)12(17)18/h1,7-8,11H,4,13H2,2H3,(H,17,18)/t7?,8-,11+/m0/s1
InChIKey	MHJASEGNSUWQDL-CUROVOOSSA-N
XLogP	-0.87
TPSA	109.93 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.30
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56979495) is (6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CC(OC(C)=O)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@H]2SC1.

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

The InChIKey is MHJASEGNSUWQDL-CUROVOOSSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-3-7(19-5(2)15)6-4-20-11-8(13)10(16)14(11)9(6)12(17)18/h1,7-8,11H,4,13H2,2H3,(H,17,18)/t7?,8-,11+/m0/s1.

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

(6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of -0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(1-acetyloxyprop-2-ynyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56979495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).