(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87908582) has the molecular formula C13H12F3NO6S2 and a molecular weight of 399.37 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	87908582
Molecular Formula	C13H12F3NO6S2
Molecular Weight	399.37 g/mol
Exact Mass	399.01
IUPAC Name	(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](CSC(=O)C(F)(F)F)[C@H]2SC1
InChI	InChI=1S/C13H12F3NO6S2/c1-5(18)23-2-6-3-24-10-7(4-25-12(22)13(14,15)16)9(19)17(10)8(6)11(20)21/h7,10H,2-4H2,1H3,(H,20,21)/t7-,10+/m0/s1
InChIKey	QIRFXCIUJDTVIJ-OIBJUYFYSA-N
XLogP	1.24
TPSA	100.98 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.37
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87908582) is (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](CSC(=O)C(F)(F)F)[C@H]2SC1.

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

The InChIKey is QIRFXCIUJDTVIJ-OIBJUYFYSA-N. The full InChI is InChI=1S/C13H12F3NO6S2/c1-5(18)23-2-6-3-24-10-7(4-25-12(22)13(14,15)16)9(19)17(10)8(6)11(20)21/h7,10H,2-4H2,1H3,(H,20,21)/t7-,10+/m0/s1.

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

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 399.37 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87908582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).