tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15726861) has the molecular formula C22H25NO9S and a molecular weight of 479.51 g/mol. Its IUPAC name is tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	15726861
Molecular Formula	C22H25NO9S
Molecular Weight	479.51 g/mol
Exact Mass	479.13
IUPAC Name	tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(=O)Cc3ccccc3)[C@H]2S(=O)(=O)C1
InChI	InChI=1S/C22H25NO9S/c1-13(24)30-11-15-12-33(28,29)20-18(31-16(25)10-14-8-6-5-7-9-14)19(26)23(20)17(15)21(27)32-22(2,3)4/h5-9,18,20H,10-12H2,1-4H3/t18-,20+/m0/s1
InChIKey	SSACDUNHDNYWAZ-AZUAARDMSA-N
XLogP	0.90
TPSA	133.35 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15726861) is tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(=O)Cc3ccccc3)[C@H]2S(=O)(=O)C1.

What is the InChIKey of tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SSACDUNHDNYWAZ-AZUAARDMSA-N. The full InChI is InChI=1S/C22H25NO9S/c1-13(24)30-11-15-12-33(28,29)20-18(31-16(25)10-14-8-6-5-7-9-14)19(26)23(20)17(15)21(27)32-22(2,3)4/h5-9,18,20H,10-12H2,1-4H3/t18-,20+/m0/s1.

What are the key properties of tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 479.51 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenylacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15726861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).