tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane

C34H47IO5SSi — CID 134882487

About tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane

tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane (PubChem CID 134882487) has the molecular formula C34H47IO5SSi and a molecular weight of 722.80 g/mol. Its IUPAC name is tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane
• PubChem CID: 134882487
• Molecular Formula: C34H47IO5SSi
• Molecular Weight: 722.80 g/mol
• Exact Mass: 722.20
• IUPAC Name: tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane
• SMILES: COCC[C@H](CCI)O[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H47IO5SSi/c1-28-16-18-31(19-17-28)41(36,37)27-23-30(40-29(20-24-35)21-25-38-5)22-26-39-42(34(2,3)4,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-19,29-30H,20-27H2,1-5H3/t29-,30+/m0/s1
• InChIKey: PVYDEQXBHFIXHM-XZWHSSHBSA-N
• XLogP: 6.74
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.80
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane (CID 134882487) is tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane is COCC[C@H](CCI)O[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane?

The InChIKey is PVYDEQXBHFIXHM-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H47IO5SSi/c1-28-16-18-31(19-17-28)41(36,37)27-23-30(40-29(20-24-35)21-25-38-5)22-26-39-42(34(2,3)4,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-19,29-30H,20-27H2,1-5H3/t29-,30+/m0/s1.

What are the key properties of tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane?

tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane has a molecular weight of 722.80 g/mol, XLogP of 6.74, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane is sourced from PubChem (CID 134882487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).