benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C24H39NO5Si — CID 10575509

About benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10575509) has the molecular formula C24H39NO5Si and a molecular weight of 449.66 g/mol. Its IUPAC name is benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 10575509
• Molecular Formula: C24H39NO5Si
• Molecular Weight: 449.66 g/mol
• Exact Mass: 449.26
• IUPAC Name: benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H39NO5Si/c1-9-13-20(30-31(7,8)23(2,3)4)21(26)19-17-29-24(5,6)25(19)22(27)28-16-18-14-11-10-12-15-18/h9-15,19-21,26H,16-17H2,1-8H3/b13-9+/t19-,20+,21+/m0/s1
• InChIKey: YYDAVYOIZJOHND-TWAZDOIHSA-N
• XLogP: 5.09
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10575509) is benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

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

The canonical SMILES for benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1COC(C)(C)N1C(=O)OCc1ccccc1.

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

The InChIKey is YYDAVYOIZJOHND-TWAZDOIHSA-N. The full InChI is InChI=1S/C24H39NO5Si/c1-9-13-20(30-31(7,8)23(2,3)4)21(26)19-17-29-24(5,6)25(19)22(27)28-16-18-14-11-10-12-15-18/h9-15,19-21,26H,16-17H2,1-8H3/b13-9+/t19-,20+,21+/m0/s1.

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

benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 449.66 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-[(E,1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10575509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).