tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane

C22H35IO3Si — CID 11191291

About tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane

tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane (PubChem CID 11191291) has the molecular formula C22H35IO3Si and a molecular weight of 502.51 g/mol. Its IUPAC name is tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane
• PubChem CID: 11191291
• Molecular Formula: C22H35IO3Si
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.14
• IUPAC Name: tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane
• SMILES: COc1c(O[Si](C)(C)C(C)(C)C)cc2cc([C@@H](C)C[C@H](C)CI)oc2c1C
• InChI: InChI=1S/C22H35IO3Si/c1-14(13-23)10-15(2)18-11-17-12-19(26-27(8,9)22(4,5)6)21(24-7)16(3)20(17)25-18/h11-12,14-15H,10,13H2,1-9H3/t14-,15-/m0/s1
• InChIKey: UDBULRKVXCHFKY-GJZGRUSLSA-N
• XLogP: 7.70
• TPSA: 31.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane (CID 11191291) is tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane is COc1c(O[Si](C)(C)C(C)(C)C)cc2cc([C@@H](C)C[C@H](C)CI)oc2c1C.

What is the InChIKey of tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane?

The InChIKey is UDBULRKVXCHFKY-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H35IO3Si/c1-14(13-23)10-15(2)18-11-17-12-19(26-27(8,9)22(4,5)6)21(24-7)16(3)20(17)25-18/h11-12,14-15H,10,13H2,1-9H3/t14-,15-/m0/s1.

What are the key properties of tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane?

tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane has a molecular weight of 502.51 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[2-[(2S,4S)-5-iodo-4-methylpentan-2-yl]-6-methoxy-7-methyl-1-benzofuran-5-yl]oxy]-dimethylsilane is sourced from PubChem (CID 11191291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).