[(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate

C24H28BrNO8 — CID 6709303

About [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate

[(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate (PubChem CID 6709303) has the molecular formula C24H28BrNO8 and a molecular weight of 538.39 g/mol. Its IUPAC name is [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate.

Molecular Properties

• Compound Name: [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
• PubChem CID: 6709303
• Molecular Formula: C24H28BrNO8
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.10
• IUPAC Name: [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
• SMILES: CC(=O)O[C@H](c1cc(Br)c(CCCOCCO)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C24H28BrNO8/c1-15(23(29)26-19(14-32-24(26)30)17-7-4-3-5-8-17)22(33-16(2)28)21-13-18(25)20(34-21)9-6-11-31-12-10-27/h3-5,7-8,13,15,19,22,27H,6,9-12,14H2,1-2H3/t15-,19+,22-/m0/s1
• InChIKey: VOVQGHYWFYMTOH-LYLBAIIYSA-N
• XLogP: 3.94
• TPSA: 115.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?

The IUPAC name of [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate (CID 6709303) is [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate.

What is the SMILES notation for [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?

The canonical SMILES for [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate is CC(=O)O[C@H](c1cc(Br)c(CCCOCCO)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.

What is the InChIKey of [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?

The InChIKey is VOVQGHYWFYMTOH-LYLBAIIYSA-N. The full InChI is InChI=1S/C24H28BrNO8/c1-15(23(29)26-19(14-32-24(26)30)17-7-4-3-5-8-17)22(33-16(2)28)21-13-18(25)20(34-21)9-6-11-31-12-10-27/h3-5,7-8,13,15,19,22,27H,6,9-12,14H2,1-2H3/t15-,19+,22-/m0/s1.

What are the key properties of [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?

[(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate has a molecular weight of 538.39 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate is sourced from PubChem (CID 6709303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).