(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal

C29H42O3Si2 — CID 11145458

About (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal

(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal (PubChem CID 11145458) has the molecular formula C29H42O3Si2 and a molecular weight of 494.82 g/mol. Its IUPAC name is (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal.

Molecular Properties

• Compound Name: (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal
• PubChem CID: 11145458
• Molecular Formula: C29H42O3Si2
• Molecular Weight: 494.82 g/mol
• Exact Mass: 494.27
• IUPAC Name: (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CC=O)[C@@H](CC=C=C[Si](C)(C)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C29H42O3Si2/c1-29(2,3)34(6,7)32-28(21-22-30)27(31-24-25-16-10-8-11-17-25)20-14-15-23-33(4,5)26-18-12-9-13-19-26/h8-14,16-19,22-23,27-28H,20-21,24H2,1-7H3/t15?,27-,28+/m1/s1
• InChIKey: MCFJYUQFGQSOIN-UZPFKDSZSA-N
• XLogP: 6.81
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.82
LogP ≤ 5	6.81
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'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal?

The IUPAC name of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal (CID 11145458) is (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal.

What is the SMILES notation for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal?

The canonical SMILES for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal is CC(C)(C)[Si](C)(C)O[C@@H](CC=O)[C@@H](CC=C=C[Si](C)(C)c1ccccc1)OCc1ccccc1.

What is the InChIKey of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal?

The InChIKey is MCFJYUQFGQSOIN-UZPFKDSZSA-N. The full InChI is InChI=1S/C29H42O3Si2/c1-29(2,3)34(6,7)32-28(21-22-30)27(31-24-25-16-10-8-11-17-25)20-14-15-23-33(4,5)26-18-12-9-13-19-26/h8-14,16-19,22-23,27-28H,20-21,24H2,1-7H3/t15?,27-,28+/m1/s1.

What are the key properties of (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal?

(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal has a molecular weight of 494.82 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal is sourced from PubChem (CID 11145458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).