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

C25H32ClNO4SSi — CID 10885668

IUPACprop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(/C=C/c2ccc(Cl)cc2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C25H32ClNO4SSi/c1-8-15-30-24(29)21-19(14-11-17-9-12-18(26)13-10-17)32-23-20(22(28)27(21)23)16(2)31-33(6,7)25(3,4)5/h8-14,16,20,23H,1,15H2,2-7H3/b14-11+/t16-,20+,23-/m1/s1
InChIKeyXOFXUKGXRRNHII-UZSSPKKTSA-N
MW506.14 g/mol
LogP6.24
Rot. Bonds8

About prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-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]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10885668) has the molecular formula C25H32ClNO4SSi and a molecular weight of 506.14 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10885668
Molecular FormulaC25H32ClNO4SSi
Molecular Weight506.14 g/mol
Exact Mass505.15
IUPAC Nameprop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(/C=C/c2ccc(Cl)cc2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C25H32ClNO4SSi/c1-8-15-30-24(29)21-19(14-11-17-9-12-18(26)13-10-17)32-23-20(22(28)27(21)23)16(2)31-33(6,7)25(3,4)5/h8-14,16,20,23H,1,15H2,2-7H3/b14-11+/t16-,20+,23-/m1/s1
InChIKeyXOFXUKGXRRNHII-UZSSPKKTSA-N
XLogP6.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.14
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 45278229
CID 45278229
CID 45278228
CID 45278228
O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139601889
CID 45278232
CID 45278232
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
prop-2-enyl (5R,6S)-3-[[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-methylamino]methyl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10720903
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10456599
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541
(5R,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67684120
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(3-chloropropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70347659
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70348081
prop-2-enyl (1S,5R,8aS,8bR)-1-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-propan-2-yloxy-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67690028

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-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]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10885668) is prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-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]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-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]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(/C=C/c2ccc(Cl)cc2)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]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is XOFXUKGXRRNHII-UZSSPKKTSA-N. The full InChI is InChI=1S/C25H32ClNO4SSi/c1-8-15-30-24(29)21-19(14-11-17-9-12-18(26)13-10-17)32-23-20(22(28)27(21)23)16(2)31-33(6,7)25(3,4)5/h8-14,16,20,23H,1,15H2,2-7H3/b14-11+/t16-,20+,23-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-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]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 506.14 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10885668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).