[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane

C22H38O3SSi — CID 11004146

About [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane

[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11004146) has the molecular formula C22H38O3SSi and a molecular weight of 410.70 g/mol. Its IUPAC name is [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 11004146
• Molecular Formula: C22H38O3SSi
• Molecular Weight: 410.70 g/mol
• Exact Mass: 410.23
• IUPAC Name: [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=C[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H38O3SSi/c1-9-18(2)15-16-21(25-27(7,8)22(4,5)6)19(3)17-26(23,24)20-13-11-10-12-14-20/h9-14,18-19,21H,1,15-17H2,2-8H3/t18-,19-,21+/m1/s1
• InChIKey: IYDCUZGCYZUNOB-SBHAEUEKSA-N
• XLogP: 6.09
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.70
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 11004146) is [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane is C=C[C@@H](C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1.

What is the InChIKey of [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is IYDCUZGCYZUNOB-SBHAEUEKSA-N. The full InChI is InChI=1S/C22H38O3SSi/c1-9-18(2)15-16-21(25-27(7,8)22(4,5)6)19(3)17-26(23,24)20-13-11-10-12-14-20/h9-14,18-19,21H,1,15-17H2,2-8H3/t18-,19-,21+/m1/s1.

What are the key properties of [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane?

[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 410.70 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11004146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).