ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate

C21H39IO3Si — CID 25197607

About ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate

ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate (PubChem CID 25197607) has the molecular formula C21H39IO3Si and a molecular weight of 494.53 g/mol. Its IUPAC name is ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate
• PubChem CID: 25197607
• Molecular Formula: C21H39IO3Si
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.17
• IUPAC Name: ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate
• SMILES: CCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C/C(C)=C/I
• InChI: InChI=1S/C21H39IO3Si/c1-9-24-21(23)19(8)14-18(7)20(17(6)13-16(5)15-22)25-26(10-2,11-3)12-4/h14-15,17-18,20H,9-13H2,1-8H3/b16-15+,19-14+/t17-,18+,20-/m0/s1
• InChIKey: SBMNWCJPXKITRE-YLSJHFPRSA-N
• XLogP: 6.89
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate?

The IUPAC name of ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate (CID 25197607) is ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate.

What is the SMILES notation for ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate?

The canonical SMILES for ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate is CCOC(=O)/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C/C(C)=C/I.

What is the InChIKey of ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate?

The InChIKey is SBMNWCJPXKITRE-YLSJHFPRSA-N. The full InChI is InChI=1S/C21H39IO3Si/c1-9-24-21(23)19(8)14-18(7)20(17(6)13-16(5)15-22)25-26(10-2,11-3)12-4/h14-15,17-18,20H,9-13H2,1-8H3/b16-15+,19-14+/t17-,18+,20-/m0/s1.

What are the key properties of ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate?

ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate has a molecular weight of 494.53 g/mol, XLogP of 6.89, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4R,5S,6S,8E)-9-iodo-2,4,6,8-tetramethyl-5-triethylsilyloxynona-2,8-dienoate is sourced from PubChem (CID 25197607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).