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

C22H35NO5SSi — CID 10647345

IUPACprop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C([C@H]2CCCO2)S[C@H]2[C@H]([C@H](CC)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C22H35NO5SSi/c1-8-12-27-21(25)17-18(15-11-10-13-26-15)29-20-16(19(24)23(17)20)14(9-2)28-30(6,7)22(3,4)5/h8,14-16,20H,1,9-13H2,2-7H3/t14-,15+,16+,20-/m0/s1
InChIKeyKMYBPFMVCQQSST-ROYATCLZSA-N
MW453.68 g/mol
LogP4.44
Rot. Bonds8

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

prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10647345) has the molecular formula C22H35NO5SSi and a molecular weight of 453.68 g/mol. Its IUPAC name is prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10647345
Molecular FormulaC22H35NO5SSi
Molecular Weight453.68 g/mol
Exact Mass453.20
IUPAC Nameprop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C([C@H]2CCCO2)S[C@H]2[C@H]([C@H](CC)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C22H35NO5SSi/c1-8-12-27-21(25)17-18(15-11-10-13-26-15)29-20-16(19(24)23(17)20)14(9-2)28-30(6,7)22(3,4)5/h8,14-16,20H,1,9-13H2,2-7H3/t14-,15+,16+,20-/m0/s1
InChIKeyKMYBPFMVCQQSST-ROYATCLZSA-N
XLogP4.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.68
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10647345) is prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C([C@H]2CCCO2)S[C@H]2[C@H]([C@H](CC)O[Si](C)(C)C(C)(C)C)C(=O)N12.
What is the InChIKey of prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KMYBPFMVCQQSST-ROYATCLZSA-N. The full InChI is InChI=1S/C22H35NO5SSi/c1-8-12-27-21(25)17-18(15-11-10-13-26-15)29-20-16(19(24)23(17)20)14(9-2)28-30(6,7)22(3,4)5/h8,14-16,20H,1,9-13H2,2-7H3/t14-,15+,16+,20-/m0/s1.
What are the key properties of prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-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 (5S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10647345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).