tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C34H59NO3Si — CID 11656951

About tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11656951) has the molecular formula C34H59NO3Si and a molecular weight of 557.94 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11656951
• Molecular Formula: C34H59NO3Si
• Molecular Weight: 557.94 g/mol
• Exact Mass: 557.43
• IUPAC Name: tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H]([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1
• InChI: InChI=1S/C34H59NO3Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31(39(7,8)29-25-22-21-23-26-29)30-28-37-34(5,6)35(30)32(36)38-33(2,3)4/h21-27,30-31H,9-20,28H2,1-8H3/b27-24+/t30-,31-/m0/s1
• InChIKey: KYQSCPWYMVZZBM-AZTYRZRRSA-N
• XLogP: 9.60
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.94
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11656951) is tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCC/C=C/[C@@H]([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1.

What is the InChIKey of tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is KYQSCPWYMVZZBM-AZTYRZRRSA-N. The full InChI is InChI=1S/C34H59NO3Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31(39(7,8)29-25-22-21-23-26-29)30-28-37-34(5,6)35(30)32(36)38-33(2,3)4/h21-27,30-31H,9-20,28H2,1-8H3/b27-24+/t30-,31-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 557.94 g/mol, XLogP of 9.60, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(E,1S)-1-[dimethyl(phenyl)silyl]hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11656951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).