tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H33NO6S2Si — CID 154413820

IUPACtert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC=O)SS[C@H]12
InChIInChI=1S/C20H33NO6S2Si/c1-12(27-30(8,9)20(5,6)7)14-16(23)21-15(18(24)26-19(2,3)4)13(10-25-11-22)28-29-17(14)21/h11-12,14,17H,10H2,1-9H3/t12-,14+,17-/m1/s1
InChIKeyGNLWKNFNAXDLOQ-HACGYAERSA-N
MW475.71 g/mol
LogP4.30
Rot. Bonds7

About tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154413820) has the molecular formula C20H33NO6S2Si and a molecular weight of 475.71 g/mol. Its IUPAC name is tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID154413820
Molecular FormulaC20H33NO6S2Si
Molecular Weight475.71 g/mol
Exact Mass475.15
IUPAC Nametert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC=O)SS[C@H]12
InChIInChI=1S/C20H33NO6S2Si/c1-12(27-30(8,9)20(5,6)7)14-16(23)21-15(18(24)26-19(2,3)4)13(10-25-11-22)28-29-17(14)21/h11-12,14,17H,10H2,1-9H3/t12-,14+,17-/m1/s1
InChIKeyGNLWKNFNAXDLOQ-HACGYAERSA-N
XLogP4.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.71
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154413820) is tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC=O)SS[C@H]12.
What is the InChIKey of tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is GNLWKNFNAXDLOQ-HACGYAERSA-N. The full InChI is InChI=1S/C20H33NO6S2Si/c1-12(27-30(8,9)20(5,6)7)14-16(23)21-15(18(24)26-19(2,3)4)13(10-25-11-22)28-29-17(14)21/h11-12,14,17H,10H2,1-9H3/t12-,14+,17-/m1/s1.
What are the key properties of tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 475.71 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7S)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(formyloxymethyl)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154413820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).