(2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal

C27H44O3Si — CID 10928395

About (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal

(2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal (PubChem CID 10928395) has the molecular formula C27H44O3Si and a molecular weight of 444.73 g/mol. Its IUPAC name is (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal.

Molecular Properties

• Compound Name: (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal
• PubChem CID: 10928395
• Molecular Formula: C27H44O3Si
• Molecular Weight: 444.73 g/mol
• Exact Mass: 444.31
• IUPAC Name: (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal
• SMILES: C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)OCc1ccccc1)CC(C)/C=C(\C)C=O
• InChI: InChI=1S/C27H44O3Si/c1-21(17-22(2)18-23(3)19-28)15-16-26(30-31(8,9)27(5,6)7)24(4)29-20-25-13-11-10-12-14-25/h10-15,18-19,22,24,26H,16-17,20H2,1-9H3/b21-15-,23-18+/t22?,24-,26-/m0/s1
• InChIKey: QAKAFLNYPPVGGH-IYNGZPNFSA-N
• XLogP: 7.49
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.73
LogP ≤ 5	7.49
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal?

The IUPAC name of (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal (CID 10928395) is (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal.

What is the SMILES notation for (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal?

The canonical SMILES for (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal is C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)OCc1ccccc1)CC(C)/C=C(\C)C=O.

What is the InChIKey of (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal?

The InChIKey is QAKAFLNYPPVGGH-IYNGZPNFSA-N. The full InChI is InChI=1S/C27H44O3Si/c1-21(17-22(2)18-23(3)19-28)15-16-26(30-31(8,9)27(5,6)7)24(4)29-20-25-13-11-10-12-14-25/h10-15,18-19,22,24,26H,16-17,20H2,1-9H3/b21-15-,23-18+/t22?,24-,26-/m0/s1.

What are the key properties of (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal?

(2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal has a molecular weight of 444.73 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal is sourced from PubChem (CID 10928395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).