(E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol

C24H42O5SSi — CID 134931435

About (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol

(E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol (PubChem CID 134931435) has the molecular formula C24H42O5SSi and a molecular weight of 470.75 g/mol. Its IUPAC name is (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol.

Molecular Properties

• Compound Name: (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol
• PubChem CID: 134931435
• Molecular Formula: C24H42O5SSi
• Molecular Weight: 470.75 g/mol
• Exact Mass: 470.25
• IUPAC Name: (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol
• SMILES: C/C(=C\C(C[C@](C)(O)[C@@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1)CCCO
• InChI: InChI=1S/C24H42O5SSi/c1-19(13-12-16-25)17-22(30(27,28)21-14-10-9-11-15-21)18-24(6,26)20(2)29-31(7,8)23(3,4)5/h9-11,14-15,17,20,22,25-26H,12-13,16,18H2,1-8H3/b19-17+/t20-,22?,24+/m1/s1
• InChIKey: KWIILNIOGJSRCK-OYALTVISSA-N
• XLogP: 5.10
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.75
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol?

The IUPAC name of (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol (CID 134931435) is (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol.

What is the SMILES notation for (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol?

The canonical SMILES for (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol is C/C(=C\C(C[C@](C)(O)[C@@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1)CCCO.

What is the InChIKey of (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol?

The InChIKey is KWIILNIOGJSRCK-OYALTVISSA-N. The full InChI is InChI=1S/C24H42O5SSi/c1-19(13-12-16-25)17-22(30(27,28)21-14-10-9-11-15-21)18-24(6,26)20(2)29-31(7,8)23(3,4)5/h9-11,14-15,17,20,22,25-26H,12-13,16,18H2,1-8H3/b19-17+/t20-,22?,24+/m1/s1.

What are the key properties of (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol?

(E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol has a molecular weight of 470.75 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,8S,9R)-6-(benzenesulfonyl)-9-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldec-4-ene-1,8-diol is sourced from PubChem (CID 134931435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).