(2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal

C22H44O3Si2 — CID 134845961

About (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal

(2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal (PubChem CID 134845961) has the molecular formula C22H44O3Si2 and a molecular weight of 412.76 g/mol. Its IUPAC name is (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal.

Molecular Properties

• Compound Name: (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal
• PubChem CID: 134845961
• Molecular Formula: C22H44O3Si2
• Molecular Weight: 412.76 g/mol
• Exact Mass: 412.28
• IUPAC Name: (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal
• SMILES: CC(/C=C/CO[Si](C)(C)C(C)(C)C)=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
• InChI: InChI=1S/C22H44O3Si2/c1-18(14-13-15-24-26(9,10)21(3,4)5)16-20(19(2)17-23)25-27(11,12)22(6,7)8/h13-14,16-17,19-20H,15H2,1-12H3/b14-13+,18-16+/t19-,20+/m0/s1
• InChIKey: SYHPXTDEOAEQEN-XZELOSRMSA-N
• XLogP: 6.74
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.76
LogP ≤ 5	6.74
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal?

The IUPAC name of (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal (CID 134845961) is (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal.

What is the SMILES notation for (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal?

The canonical SMILES for (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal is CC(/C=C/CO[Si](C)(C)C(C)(C)C)=C\[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O.

What is the InChIKey of (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal?

The InChIKey is SYHPXTDEOAEQEN-XZELOSRMSA-N. The full InChI is InChI=1S/C22H44O3Si2/c1-18(14-13-15-24-26(9,10)21(3,4)5)16-20(19(2)17-23)25-27(11,12)22(6,7)8/h13-14,16-17,19-20H,15H2,1-12H3/b14-13+,18-16+/t19-,20+/m0/s1.

What are the key properties of (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal?

(2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal has a molecular weight of 412.76 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylocta-4,6-dienal is sourced from PubChem (CID 134845961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).