3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C28H30BrNO7 — CID 3531636

About 3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 3531636) has the molecular formula C28H30BrNO7 and a molecular weight of 572.45 g/mol. Its IUPAC name is 3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 3531636
• Molecular Formula: C28H30BrNO7
• Molecular Weight: 572.45 g/mol
• Exact Mass: 571.12
• IUPAC Name: 3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• SMILES: CC1C(c2ccccc2)OC(=O)N1C(=O)C(Cc1ccccc1)C1OC(O)(CCCCO)C(Br)=CC1=O
• InChI: InChI=1S/C28H30BrNO7/c1-18-24(20-12-6-3-7-13-20)36-27(34)30(18)26(33)21(16-19-10-4-2-5-11-19)25-22(32)17-23(29)28(35,37-25)14-8-9-15-31/h2-7,10-13,17-18,21,24-25,31,35H,8-9,14-16H2,1H3
• InChIKey: QEYVRBBUDSTTFP-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.45
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 3531636) is 3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for 3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CC1C(c2ccccc2)OC(=O)N1C(=O)C(Cc1ccccc1)C1OC(O)(CCCCO)C(Br)=CC1=O.

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

The InChIKey is QEYVRBBUDSTTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrNO7/c1-18-24(20-12-6-3-7-13-20)36-27(34)30(18)26(33)21(16-19-10-4-2-5-11-19)25-22(32)17-23(29)28(35,37-25)14-8-9-15-31/h2-7,10-13,17-18,21,24-25,31,35H,8-9,14-16H2,1H3.

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

3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 572.45 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 3531636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).