[(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate

C24H36O8SSi — CID 132553824

About [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate

[(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate (PubChem CID 132553824) has the molecular formula C24H36O8SSi and a molecular weight of 512.70 g/mol. Its IUPAC name is [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate.

Molecular Properties

• Compound Name: [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate
• PubChem CID: 132553824
• Molecular Formula: C24H36O8SSi
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.19
• IUPAC Name: [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate
• SMILES: CCOC(=O)OC/C(=C\[C@H]1CCC(C(=O)O1)S(=O)(=O)C2=CC=CC=C2)/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)15-19-13-14-21(22(25)32-19)33(27,28)20-11-9-8-10-12-20/h8-12,15,19,21H,7,13-14,16-17H2,1-6H3/b18-15+/t19-,21?/m1/s1
• InChIKey: NHKMKGBJLPZNFR-ZXNPBCBPSA-N
• XLogP: —
• TPSA: 114.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: 832

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate?

The IUPAC name of [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate (CID 132553824) is [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate.

What is the SMILES notation for [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate?

The canonical SMILES for [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate is CCOC(=O)OC/C(=C\[C@H]1CCC(C(=O)O1)S(=O)(=O)C2=CC=CC=C2)/CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate?

The InChIKey is NHKMKGBJLPZNFR-ZXNPBCBPSA-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)15-19-13-14-21(22(25)32-19)33(27,28)20-11-9-8-10-12-20/h8-12,15,19,21H,7,13-14,16-17H2,1-6H3/b18-15+/t19-,21?/m1/s1.

What are the key properties of [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate?

[(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate has a molecular weight of 512.70 g/mol, XLogP of not available, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate is sourced from PubChem (CID 132553824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).