[(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate

C30H57IO4Si2 — CID 162445755

About [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate

[(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate (PubChem CID 162445755) has the molecular formula C30H57IO4Si2 and a molecular weight of 664.86 g/mol. Its IUPAC name is [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate.

Molecular Properties

• Compound Name: [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate
• PubChem CID: 162445755
• Molecular Formula: C30H57IO4Si2
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.28
• IUPAC Name: [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate
• SMILES: C=CCC(C)(CC[C@@H](CC(=O)O[C@H](/C(C)=C/I)[C@@H](C)C=C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
• InChI: InChI=1S/C30H57IO4Si2/c1-14-20-30(11,35-37(16-3,17-4)18-5)21-19-26(34-36(12,13)29(8,9)10)22-27(32)33-28(24(6)15-2)25(7)23-31/h14-15,23-24,26,28H,1-2,16-22H2,3-13H3/b25-23+/t24-,26-,28-,30?/m0/s1
• InChIKey: WKDSKXQIQSGUCA-FCHVLHBZSA-N
• XLogP: 9.98
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate?

The IUPAC name of [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate (CID 162445755) is [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate.

What is the SMILES notation for [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate?

The canonical SMILES for [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate is C=CCC(C)(CC[C@@H](CC(=O)O[C@H](/C(C)=C/I)[C@@H](C)C=C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.

What is the InChIKey of [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate?

The InChIKey is WKDSKXQIQSGUCA-FCHVLHBZSA-N. The full InChI is InChI=1S/C30H57IO4Si2/c1-14-20-30(11,35-37(16-3,17-4)18-5)21-19-26(34-36(12,13)29(8,9)10)22-27(32)33-28(24(6)15-2)25(7)23-31/h14-15,23-24,26,28H,1-2,16-22H2,3-13H3/b25-23+/t24-,26-,28-,30?/m0/s1.

What are the key properties of [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate?

[(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate has a molecular weight of 664.86 g/mol, XLogP of 9.98, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-6-triethylsilyloxynon-8-enoate is sourced from PubChem (CID 162445755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).