3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one

C21H30O5SSi — CID 14816193

IUPAC3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one
SMILESCC(C)(C)[Si](C)(C)OC/C=C/CC(C1=CC(=O)OC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O5SSi/c1-21(2,3)28(4,5)26-14-10-9-13-19(17-15-20(22)25-16-17)27(23,24)18-11-7-6-8-12-18/h6-12,15,19H,13-14,16H2,1-5H3/b10-9+
InChIKeyBVPKRDHYJXOPCV-MDZDMXLPSA-N
MW422.62 g/mol
LogP4.28
Rot. Bonds8

About 3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one

3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one (PubChem CID 14816193) has the molecular formula C21H30O5SSi and a molecular weight of 422.62 g/mol. Its IUPAC name is 3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one
PubChem CID14816193
Molecular FormulaC21H30O5SSi
Molecular Weight422.62 g/mol
Exact Mass422.16
IUPAC Name3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one
SMILESCC(C)(C)[Si](C)(C)OC/C=C/CC(C1=CC(=O)OC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O5SSi/c1-21(2,3)28(4,5)26-14-10-9-13-19(17-15-20(22)25-16-17)27(23,24)18-11-7-6-8-12-18/h6-12,15,19H,13-14,16H2,1-5H3/b10-9+
InChIKeyBVPKRDHYJXOPCV-MDZDMXLPSA-N
XLogP4.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one?
The IUPAC name of 3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one (CID 14816193) is 3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one?
The canonical SMILES for 3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one is CC(C)(C)[Si](C)(C)OC/C=C/CC(C1=CC(=O)OC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one?
The InChIKey is BVPKRDHYJXOPCV-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H30O5SSi/c1-21(2,3)28(4,5)26-14-10-9-13-19(17-15-20(22)25-16-17)27(23,24)18-11-7-6-8-12-18/h6-12,15,19H,13-14,16H2,1-5H3/b10-9+.
What are the key properties of 3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one?
3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one has a molecular weight of 422.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-2H-furan-5-one is sourced from PubChem (CID 14816193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).