6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde

C29H42O6Si — CID 11329742

About 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde

6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde (PubChem CID 11329742) has the molecular formula C29H42O6Si and a molecular weight of 514.74 g/mol. Its IUPAC name is 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde.

Molecular Properties

• Compound Name: 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde
• PubChem CID: 11329742
• Molecular Formula: C29H42O6Si
• Molecular Weight: 514.74 g/mol
• Exact Mass: 514.28
• IUPAC Name: 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde
• SMILES: COc1ccc(CC(C(=O)CCCO[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2C=O)cc1
• InChI: InChI=1S/C29H42O6Si/c1-20-27(33-6)18-23(25(19-30)28(20)34-7)24(17-21-12-14-22(32-5)15-13-21)26(31)11-10-16-35-36(8,9)29(2,3)4/h12-15,18-19,24H,10-11,16-17H2,1-9H3
• InChIKey: OQKZWGWFIRQUEE-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.74
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde?

The IUPAC name of 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde (CID 11329742) is 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde.

What is the SMILES notation for 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde?

The canonical SMILES for 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde is COc1ccc(CC(C(=O)CCCO[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2C=O)cc1.

What is the InChIKey of 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde?

The InChIKey is OQKZWGWFIRQUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6Si/c1-20-27(33-6)18-23(25(19-30)28(20)34-7)24(17-21-12-14-22(32-5)15-13-21)26(31)11-10-16-35-36(8,9)29(2,3)4/h12-15,18-19,24H,10-11,16-17H2,1-9H3.

What are the key properties of 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde?

6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde has a molecular weight of 514.74 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-3-oxohexan-2-yl]-2,4-dimethoxy-3-methylbenzaldehyde is sourced from PubChem (CID 11329742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).