3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one

C24H38O4Si — CID 10836103

About 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one

3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one (PubChem CID 10836103) has the molecular formula C24H38O4Si and a molecular weight of 424.69 g/mol. Its IUPAC name is 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one.

Molecular Properties

• Compound Name: 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one
• PubChem CID: 10836103
• Molecular Formula: C24H38O4Si
• Molecular Weight: 424.69 g/mol
• Exact Mass: 424.29
• IUPAC Name: 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one
• SMILES: [2H]/C(C)=C([2H])\C=C\CCCC/C=C/c1cc(OC([2H])([2H])[2H])c(C([2H])O[Si](CC)(CC)CC)c(=O)o1
• InChI: InChI=1S/C24H38O4Si/c1-6-10-11-12-13-14-15-16-17-18-21-19-23(26-5)22(24(25)28-21)20-27-29(7-2,8-3)9-4/h6,10-12,17-19H,7-9,13-16,20H2,1-5H3/b10-6+,12-11+,18-17+/i5D3,6D,10D,20D
• InChIKey: BYOOMZPTWZVIOX-CHOOTGDPSA-N
• XLogP: 6.88
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.69
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one?

The IUPAC name of 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one (CID 10836103) is 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one.

What is the SMILES notation for 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one?

The canonical SMILES for 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one is [2H]/C(C)=C([2H])\C=C\CCCC/C=C/c1cc(OC([2H])([2H])[2H])c(C([2H])O[Si](CC)(CC)CC)c(=O)o1.

What is the InChIKey of 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one?

The InChIKey is BYOOMZPTWZVIOX-CHOOTGDPSA-N. The full InChI is InChI=1S/C24H38O4Si/c1-6-10-11-12-13-14-15-16-17-18-21-19-23(26-5)22(24(25)28-21)20-27-29(7-2,8-3)9-4/h6,10-12,17-19H,7-9,13-16,20H2,1-5H3/b10-6+,12-11+,18-17+/i5D3,6D,10D,20D.

What are the key properties of 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one?

3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one has a molecular weight of 424.69 g/mol, XLogP of 6.88, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[deuterio(triethylsilyloxy)methyl]-6-[(1E,7E,9E)-9,10-dideuterioundeca-1,7,9-trienyl]-4-(trideuteriomethoxy)pyran-2-one is sourced from PubChem (CID 10836103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).