(4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one

C37H41NO4Si — CID 139089681

About (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one

(4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one (PubChem CID 139089681) has the molecular formula C37H41NO4Si and a molecular weight of 591.82 g/mol. Its IUPAC name is (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one
• PubChem CID: 139089681
• Molecular Formula: C37H41NO4Si
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.28
• IUPAC Name: (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one
• SMILES: C=C[C@H]1[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccccc2)OC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C37H41NO4Si/c1-5-33-35(42-36(39)38(33)26-29-18-10-6-11-19-29)34(40-27-30-20-12-7-13-21-30)28-41-43(37(2,3)4,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h5-25,33-35H,1,26-28H2,2-4H3/t33-,34+,35+/m0/s1
• InChIKey: HQEPGBLIWHWVAT-BMPTZRATSA-N
• XLogP: 6.72
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one (CID 139089681) is (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one is C=C[C@H]1[C@H]([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCc2ccccc2)OC(=O)N1Cc1ccccc1.

What is the InChIKey of (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one?

The InChIKey is HQEPGBLIWHWVAT-BMPTZRATSA-N. The full InChI is InChI=1S/C37H41NO4Si/c1-5-33-35(42-36(39)38(33)26-29-18-10-6-11-19-29)34(40-27-30-20-12-7-13-21-30)28-41-43(37(2,3)4,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h5-25,33-35H,1,26-28H2,2-4H3/t33-,34+,35+/m0/s1.

What are the key properties of (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one?

(4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one has a molecular weight of 591.82 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-benzyl-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxyethyl]-4-ethenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139089681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).