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

C22H25NO10S — CID 15726862

IUPACtert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenoxyacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C22H25NO10S/c1-13(24)30-10-14-12-34(28,29)20-18(32-16(25)11-31-15-8-6-5-7-9-15)19(26)23(20)17(14)21(27)33-22(2,3)4/h5-9,18,20H,10-12H2,1-4H3/t18-,20+/m0/s1
InChIKeyLOAGATHYUGMESA-AZUAARDMSA-N
MW495.51 g/mol
LogP0.73
Rot. Bonds7

About tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenoxyacetyl)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-phenoxyacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15726862) has the molecular formula C22H25NO10S and a molecular weight of 495.51 g/mol. Its IUPAC name is tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenoxyacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenoxyacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID15726862
Molecular FormulaC22H25NO10S
Molecular Weight495.51 g/mol
Exact Mass495.12
IUPAC Nametert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenoxyacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2S(=O)(=O)C1
InChIInChI=1S/C22H25NO10S/c1-13(24)30-10-14-12-34(28,29)20-18(32-16(25)11-31-15-8-6-5-7-9-15)19(26)23(20)17(14)21(27)33-22(2,3)4/h5-9,18,20H,10-12H2,1-4H3/t18-,20+/m0/s1
InChIKeyLOAGATHYUGMESA-AZUAARDMSA-N
XLogP0.73
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenoxyacetyl)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-phenoxyacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15726862) is tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenoxyacetyl)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-phenoxyacetyl)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-phenoxyacetyl)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)COc3ccccc3)[C@H]2S(=O)(=O)C1.
What is the InChIKey of tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenoxyacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LOAGATHYUGMESA-AZUAARDMSA-N. The full InChI is InChI=1S/C22H25NO10S/c1-13(24)30-10-14-12-34(28,29)20-18(32-16(25)11-31-15-8-6-5-7-9-15)19(26)23(20)17(14)21(27)33-22(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-phenoxyacetyl)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-phenoxyacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 495.51 g/mol, XLogP of 0.73, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(2-phenoxyacetyl)oxy-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15726862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).