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

C22H32BrNO8 — CID 3410010

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

[1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl] acetate (PubChem CID 3410010) has the molecular formula C22H32BrNO8 and a molecular weight of 518.40 g/mol. Its IUPAC name is [1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl] acetate.

Molecular Properties

• Compound Name: [1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl] acetate
• PubChem CID: 3410010
• Molecular Formula: C22H32BrNO8
• Molecular Weight: 518.40 g/mol
• Exact Mass: 517.13
• IUPAC Name: [1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl] acetate
• SMILES: COC(C(=O)N1C(=O)OCC1C(C)C)C(OC(C)=O)c1cc(Br)c(CCCCCCO)o1
• InChI: InChI=1S/C22H32BrNO8/c1-13(2)16-12-30-22(28)24(16)21(27)20(29-4)19(31-14(3)26)18-11-15(23)17(32-18)9-7-5-6-8-10-25/h11,13,16,19-20,25H,5-10,12H2,1-4H3
• InChIKey: HREKHXXYOZJWLU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 115.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	3.76
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 [1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl] acetate?

The IUPAC name of [1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl] acetate (CID 3410010) is [1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl] acetate.

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

The canonical SMILES for [1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl] acetate is COC(C(=O)N1C(=O)OCC1C(C)C)C(OC(C)=O)c1cc(Br)c(CCCCCCO)o1.

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

The InChIKey is HREKHXXYOZJWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrNO8/c1-13(2)16-12-30-22(28)24(16)21(27)20(29-4)19(31-14(3)26)18-11-15(23)17(32-18)9-7-5-6-8-10-25/h11,13,16,19-20,25H,5-10,12H2,1-4H3.

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

[1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl] acetate has a molecular weight of 518.40 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl] acetate is sourced from PubChem (CID 3410010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).