3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C22H26BrNO8 — CID 3597114

About 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 3597114) has the molecular formula C22H26BrNO8 and a molecular weight of 512.35 g/mol. Its IUPAC name is 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 3597114
• Molecular Formula: C22H26BrNO8
• Molecular Weight: 512.35 g/mol
• Exact Mass: 511.08
• IUPAC Name: 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
• SMILES: CC(C(=O)N1C(=O)OCC1c1ccccc1)C1OC(O)(CCCOCCO)C(Br)=CC1=O
• InChI: InChI=1S/C22H26BrNO8/c1-14(20(27)24-16(13-31-21(24)28)15-6-3-2-4-7-15)19-17(26)12-18(23)22(29,32-19)8-5-10-30-11-9-25/h2-4,6-7,12,14,16,19,25,29H,5,8-11,13H2,1H3
• InChIKey: TXBDXPXSCXFGRT-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.35
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
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 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 3597114) is 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is CC(C(=O)N1C(=O)OCC1c1ccccc1)C1OC(O)(CCCOCCO)C(Br)=CC1=O.

What is the InChIKey of 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The InChIKey is TXBDXPXSCXFGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO8/c1-14(20(27)24-16(13-31-21(24)28)15-6-3-2-4-7-15)19-17(26)12-18(23)22(29,32-19)8-5-10-30-11-9-25/h2-4,6-7,12,14,16,19,25,29H,5,8-11,13H2,1H3.

What are the key properties of 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 512.35 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 3597114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).