(2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione

C28H29NO6 — CID 6667764

About (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione

(2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione (PubChem CID 6667764) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione.

Molecular Properties

• Compound Name: (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
• PubChem CID: 6667764
• Molecular Formula: C28H29NO6
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.20
• IUPAC Name: (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
• SMILES: Cc1cccc(-c2cc(C(=O)[C@@H](C)C(=O)N3C(=O)OC[C@H]3c3ccccc3)oc2CCCCO)c1
• InChI: InChI=1S/C28H29NO6/c1-18-9-8-12-21(15-18)22-16-25(35-24(22)13-6-7-14-30)26(31)19(2)27(32)29-23(17-34-28(29)33)20-10-4-3-5-11-20/h3-5,8-12,15-16,19,23,30H,6-7,13-14,17H2,1-2H3/t19-,23+/m1/s1
• InChIKey: DNMSLZZMCOWVIK-XXBNENTESA-N
• XLogP: 5.11
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?

The IUPAC name of (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione (CID 6667764) is (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione.

What is the SMILES notation for (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?

The canonical SMILES for (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione is Cc1cccc(-c2cc(C(=O)[C@@H](C)C(=O)N3C(=O)OC[C@H]3c3ccccc3)oc2CCCCO)c1.

What is the InChIKey of (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?

The InChIKey is DNMSLZZMCOWVIK-XXBNENTESA-N. The full InChI is InChI=1S/C28H29NO6/c1-18-9-8-12-21(15-18)22-16-25(35-24(22)13-6-7-14-30)26(31)19(2)27(32)29-23(17-34-28(29)33)20-10-4-3-5-11-20/h3-5,8-12,15-16,19,23,30H,6-7,13-14,17H2,1-2H3/t19-,23+/m1/s1.

What are the key properties of (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?

(2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione has a molecular weight of 475.54 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione is sourced from PubChem (CID 6667764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).