(2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal

C23H45IO3Si2 — CID 164675283

About (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal

(2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal (PubChem CID 164675283) has the molecular formula C23H45IO3Si2 and a molecular weight of 552.69 g/mol. Its IUPAC name is (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal.

Molecular Properties

• Compound Name: (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal
• PubChem CID: 164675283
• Molecular Formula: C23H45IO3Si2
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.20
• IUPAC Name: (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal
• SMILES: CC[Si](CC)(CC)O[C@H](/C=C\I)[C@H](C)[C@@H](C/C=C(\C)C=O)O[Si](CC)(CC)CC
• InChI: InChI=1S/C23H45IO3Si2/c1-9-28(10-2,11-3)26-22(16-15-20(7)19-25)21(8)23(17-18-24)27-29(12-4,13-5)14-6/h15,17-19,21-23H,9-14,16H2,1-8H3/b18-17-,20-15+/t21-,22-,23-/m1/s1
• InChIKey: UXYPFOWCNSGDHJ-TYQAHINXSA-N
• XLogP: 7.89
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal?

The IUPAC name of (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal (CID 164675283) is (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal.

What is the SMILES notation for (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal?

The canonical SMILES for (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal is CC[Si](CC)(CC)O[C@H](/C=C\I)[C@H](C)[C@@H](C/C=C(\C)C=O)O[Si](CC)(CC)CC.

What is the InChIKey of (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal?

The InChIKey is UXYPFOWCNSGDHJ-TYQAHINXSA-N. The full InChI is InChI=1S/C23H45IO3Si2/c1-9-28(10-2,11-3)26-22(16-15-20(7)19-25)21(8)23(17-18-24)27-29(12-4,13-5)14-6/h15,17-19,21-23H,9-14,16H2,1-8H3/b18-17-,20-15+/t21-,22-,23-/m1/s1.

What are the key properties of (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal?

(2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal has a molecular weight of 552.69 g/mol, XLogP of 7.89, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal is sourced from PubChem (CID 164675283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).