prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H35NO5SSi — CID 139687586

About prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 139687586) has the molecular formula C22H35NO5SSi and a molecular weight of 453.68 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 139687586
• Molecular Formula: C22H35NO5SSi
• Molecular Weight: 453.68 g/mol
• Exact Mass: 453.20
• IUPAC Name: prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(C[C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
• InChI: InChI=1S/C22H35NO5SSi/c1-8-11-27-21(25)18-16(13-15-10-9-12-26-15)29-20-17(19(24)23(18)20)14(2)28-30(6,7)22(3,4)5/h8,14-15,17,20H,1,9-13H2,2-7H3/t14-,15-,17+,20-/m1/s1
• InChIKey: DCSKOUYDLHJMKZ-RNKNFESXSA-N
• XLogP: 4.44
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 139687586) is prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(C[C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.

What is the InChIKey of prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is DCSKOUYDLHJMKZ-RNKNFESXSA-N. The full InChI is InChI=1S/C22H35NO5SSi/c1-8-11-27-21(25)18-16(13-15-10-9-12-26-15)29-20-17(19(24)23(18)20)14(2)28-30(6,7)22(3,4)5/h8,14-15,17,20H,1,9-13H2,2-7H3/t14-,15-,17+,20-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 453.68 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[[(2R)-oxolan-2-yl]methyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 139687586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).