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

C30H43NO5Si — CID 156673911

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

tert-butyl (4S)-4-[(E,1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 156673911) has the molecular formula C30H43NO5Si and a molecular weight of 525.76 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E,1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(E,1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 156673911
• Molecular Formula: C30H43NO5Si
• Molecular Weight: 525.76 g/mol
• Exact Mass: 525.29
• IUPAC Name: tert-butyl (4S)-4-[(E,1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H]([C@H](O)/C=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC1(C)C
• InChI: InChI=1S/C30H43NO5Si/c1-28(2,3)36-27(33)31-25(22-34-30(31,7)8)26(32)20-15-21-35-37(29(4,5)6,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-20,25-26,32H,21-22H2,1-8H3/b20-15+/t25-,26+/m0/s1
• InChIKey: OAVTWVHXCZRINB-ZWTRZYDUSA-N
• XLogP: 4.85
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.76
LogP ≤ 5	4.85
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 tert-butyl (4S)-4-[(E,1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[(E,1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 156673911) is tert-butyl (4S)-4-[(E,1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

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

The canonical SMILES for tert-butyl (4S)-4-[(E,1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@H](O)/C=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)COC1(C)C.

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

The InChIKey is OAVTWVHXCZRINB-ZWTRZYDUSA-N. The full InChI is InChI=1S/C30H43NO5Si/c1-28(2,3)36-27(33)31-25(22-34-30(31,7)8)26(32)20-15-21-35-37(29(4,5)6,23-16-11-9-12-17-23)24-18-13-10-14-19-24/h9-20,25-26,32H,21-22H2,1-8H3/b20-15+/t25-,26+/m0/s1.

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

tert-butyl (4S)-4-[(E,1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 525.76 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(E,1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 156673911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).