[(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate

C25H30BrNO8 — CID 6709490

About [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate

[(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate (PubChem CID 6709490) has the molecular formula C25H30BrNO8 and a molecular weight of 552.42 g/mol. Its IUPAC name is [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate.

Molecular Properties

• Compound Name: [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
• PubChem CID: 6709490
• Molecular Formula: C25H30BrNO8
• Molecular Weight: 552.42 g/mol
• Exact Mass: 551.12
• IUPAC Name: [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
• SMILES: CO[C@@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)[C@@H](OC(C)=O)c1cc(Br)c(CCCCCCO)o1
• InChI: InChI=1S/C25H30BrNO8/c1-16(29)34-22(21-14-18(26)20(35-21)12-8-3-4-9-13-28)23(32-2)24(30)27-19(15-33-25(27)31)17-10-6-5-7-11-17/h5-7,10-11,14,19,22-23,28H,3-4,8-9,12-13,15H2,1-2H3/t19-,22-,23+/m0/s1
• InChIKey: NBIIKISUYWVIAN-AJSBUHFISA-N
• XLogP: 4.48
• TPSA: 115.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.42
LogP ≤ 5	4.48
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 [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?

The IUPAC name of [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate (CID 6709490) is [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate.

What is the SMILES notation for [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?

The canonical SMILES for [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate is CO[C@@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)[C@@H](OC(C)=O)c1cc(Br)c(CCCCCCO)o1.

What is the InChIKey of [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?

The InChIKey is NBIIKISUYWVIAN-AJSBUHFISA-N. The full InChI is InChI=1S/C25H30BrNO8/c1-16(29)34-22(21-14-18(26)20(35-21)12-8-3-4-9-13-28)23(32-2)24(30)27-19(15-33-25(27)31)17-10-6-5-7-11-17/h5-7,10-11,14,19,22-23,28H,3-4,8-9,12-13,15H2,1-2H3/t19-,22-,23+/m0/s1.

What are the key properties of [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?

[(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate has a molecular weight of 552.42 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate is sourced from PubChem (CID 6709490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).