1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C38H61N3O7SSi2 — CID 70246060

About 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70246060) has the molecular formula C38H61N3O7SSi2 and a molecular weight of 760.16 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70246060
• Molecular Formula: C38H61N3O7SSi2
• Molecular Weight: 760.16 g/mol
• Exact Mass: 759.38
• IUPAC Name: 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)OCC(O)Cc1ccccn1.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(CO[Si](C)(C)C(C)(C)C)Cc3ccccn3)[C@H](C)[C@H]12
• InChI: InChI=1S/C24H36N2O5SSi.C14H25NO2Si/c1-14-19-18(15(2)27)22(28)26(19)20(23(29)30)21(14)32-17(12-16-10-8-9-11-25-16)13-31-33(6,7)24(3,4)5;1-14(2,3)18(4,5)17-11-13(16)10-12-8-6-7-9-15-12/h8-11,14-15,17-19,27H,12-13H2,1-7H3,(H,29,30);6-9,13,16H,10-11H2,1-5H3/t14-,15-,17?,18-,19-;/m1./s1
• InChIKey: ZTJCUVRJDMGRDZ-GZKBZREUSA-N
• XLogP: 6.91
• TPSA: 142.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.16
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70246060) is 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)(C)[Si](C)(C)OCC(O)Cc1ccccn1.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(CO[Si](C)(C)C(C)(C)C)Cc3ccccn3)[C@H](C)[C@H]12.

What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ZTJCUVRJDMGRDZ-GZKBZREUSA-N. The full InChI is InChI=1S/C24H36N2O5SSi.C14H25NO2Si/c1-14-19-18(15(2)27)22(28)26(19)20(23(29)30)21(14)32-17(12-16-10-8-9-11-25-16)13-31-33(6,7)24(3,4)5;1-14(2,3)18(4,5)17-11-13(16)10-12-8-6-7-9-15-12/h8-11,14-15,17-19,27H,12-13H2,1-7H3,(H,29,30);6-9,13,16H,10-11H2,1-5H3/t14-,15-,17?,18-,19-;/m1./s1.

What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 760.16 g/mol, XLogP of 6.91, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-ol;(4R,5S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-pyridin-2-ylpropan-2-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70246060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).