About [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate
[(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate (PubChem CID 53381244) has the molecular formula C24H36O8SSi
and a molecular weight of 512.70 g/mol. Its IUPAC name is [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate.
Molecular Properties
| Compound Name | [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate |
|---|
| PubChem CID | 53381244 |
|---|
| Molecular Formula | C24H36O8SSi |
|---|
| Molecular Weight | 512.70 g/mol |
|---|
| Exact Mass | 512.19 |
|---|
| IUPAC Name | [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate |
|---|
| SMILES | CCOC(=O)OC/C(=C/C[C@H]1CC(S(=O)(=O)c2ccccc2)C(=O)O1)CO[Si](C)(C)C(C)(C)C |
|---|
| InChI | InChI=1S/C24H36O8SSi/c1-7-29-23(26)30-16-18(17-31-34(5,6)24(2,3)4)13-14-19-15-21(22(25)32-19)33(27,28)20-11-9-8-10-12-20/h8-13,19,21H,7,14-17H2,1-6H3/b18-13-/t19-,21?/m0/s1 |
|---|
| InChIKey | JYKUYLSJMWSJOP-AXGLPCEZSA-N |
|---|
| XLogP | 4.66 |
|---|
| TPSA | 105.20 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 512.70 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate?
The IUPAC name of [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate (CID 53381244) is [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate.
What is the SMILES notation for [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate?
The canonical SMILES for [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate is CCOC(=O)OC/C(=C/C[C@H]1CC(S(=O)(=O)c2ccccc2)C(=O)O1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate?
The InChIKey is JYKUYLSJMWSJOP-AXGLPCEZSA-N. The full InChI is InChI=1S/C24H36O8SSi/c1-7-29-23(26)30-16-18(17-31-34(5,6)24(2,3)4)13-14-19-15-21(22(25)32-19)33(27,28)20-11-9-8-10-12-20/h8-13,19,21H,7,14-17H2,1-6H3/b18-13-/t19-,21?/m0/s1.
What are the key properties of [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate?
[(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate has a molecular weight of 512.70 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(2S)-4-(benzenesulfonyl)-5-oxooxolan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]but-2-enyl] ethyl carbonate is sourced from PubChem (CID 53381244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).