tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C34H59NO4Si — CID 134866144

About tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134866144) has the molecular formula C34H59NO4Si and a molecular weight of 573.94 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 134866144
• Molecular Formula: C34H59NO4Si
• Molecular Weight: 573.94 g/mol
• Exact Mass: 573.42
• IUPAC Name: tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCCCCCCCCCCCC[C@H]1O[C@@H]1[C@@H]([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1
• InChI: InChI=1S/C34H59NO4Si/c1-9-10-11-12-13-14-15-16-17-18-22-25-29-30(38-29)31(40(7,8)27-23-20-19-21-24-27)28-26-37-34(5,6)35(28)32(36)39-33(2,3)4/h19-21,23-24,28-31H,9-18,22,25-26H2,1-8H3/t28-,29+,30-,31+/m0/s1
• InChIKey: GGSDNIGWPPHBJA-XFBWMNOSSA-N
• XLogP: 8.81
• TPSA: 51.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.94
LogP ≤ 5	8.81
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134866144) is tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCC[C@H]1O[C@@H]1[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-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is GGSDNIGWPPHBJA-XFBWMNOSSA-N. The full InChI is InChI=1S/C34H59NO4Si/c1-9-10-11-12-13-14-15-16-17-18-22-25-29-30(38-29)31(40(7,8)27-23-20-19-21-24-27)28-26-37-34(5,6)35(28)32(36)39-33(2,3)4/h19-21,23-24,28-31H,9-18,22,25-26H2,1-8H3/t28-,29+,30-,31+/m0/s1.

What are the key properties of tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 573.94 g/mol, XLogP of 8.81, 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-[(R)-[dimethyl(phenyl)silyl]-[(2S,3R)-3-tridecyloxiran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134866144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).