tert-butyl (4S)-4-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C32H63NO4Si — CID 10530765

About tert-butyl (4S)-4-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10530765) has the molecular formula C32H63NO4Si and a molecular weight of 553.95 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 10530765
• Molecular Formula: C32H63NO4Si
• Molecular Weight: 553.95 g/mol
• Exact Mass: 553.45
• IUPAC Name: tert-butyl (4S)-4-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCCCCCCCCCCCC/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H63NO4Si/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(37-38(10,11)31(5,6)7)27-26-35-32(8,9)33(27)29(34)36-30(2,3)4/h24-25,27-28H,12-23,26H2,1-11H3/b25-24-/t27-,28-/m0/s1
• InChIKey: FGDGJHOMVPWBAN-KUHCQRCXSA-N
• XLogP: 10.01
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.95
LogP ≤ 5	10.01
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S)-4-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10530765) is tert-butyl (4S)-4-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

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

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

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

The InChIKey is FGDGJHOMVPWBAN-KUHCQRCXSA-N. The full InChI is InChI=1S/C32H63NO4Si/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(37-38(10,11)31(5,6)7)27-26-35-32(8,9)33(27)29(34)36-30(2,3)4/h24-25,27-28H,12-23,26H2,1-11H3/b25-24-/t27-,28-/m0/s1.

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

tert-butyl (4S)-4-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 553.95 g/mol, XLogP of 10.01, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10530765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).