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

C35H35NO6 — CID 23307608

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

(2R)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione (PubChem CID 23307608) has the molecular formula C35H35NO6 and a molecular weight of 565.67 g/mol. Its IUPAC name is (2R)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione.

Molecular Properties

• Compound Name: (2R)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
• PubChem CID: 23307608
• Molecular Formula: C35H35NO6
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.25
• IUPAC Name: (2R)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
• SMILES: Cc1cccc(-c2cc(C(=O)[C@@H](Cc3ccccc3)C(=O)N3C(=O)O[C@H](c4ccccc4)[C@@H]3C)oc2CCCCO)c1
• InChI: InChI=1S/C35H35NO6/c1-23-12-11-17-27(20-23)28-22-31(41-30(28)18-9-10-19-37)32(38)29(21-25-13-5-3-6-14-25)34(39)36-24(2)33(42-35(36)40)26-15-7-4-8-16-26/h3-8,11-17,20,22,24,29,33,37H,9-10,18-19,21H2,1-2H3/t24-,29+,33-/m0/s1
• InChIKey: KPLZRXIHZWGRPH-BPXGCVMRSA-N
• XLogP: 6.72
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	6.72
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)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?

The IUPAC name of (2R)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione (CID 23307608) is (2R)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione.

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

The canonical SMILES for (2R)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione is Cc1cccc(-c2cc(C(=O)[C@@H](Cc3ccccc3)C(=O)N3C(=O)O[C@H](c4ccccc4)[C@@H]3C)oc2CCCCO)c1.

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

The InChIKey is KPLZRXIHZWGRPH-BPXGCVMRSA-N. The full InChI is InChI=1S/C35H35NO6/c1-23-12-11-17-27(20-23)28-22-31(41-30(28)18-9-10-19-37)32(38)29(21-25-13-5-3-6-14-25)34(39)36-24(2)33(42-35(36)40)26-15-7-4-8-16-26/h3-8,11-17,20,22,24,29,33,37H,9-10,18-19,21H2,1-2H3/t24-,29+,33-/m0/s1.

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

(2R)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione has a molecular weight of 565.67 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-1-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione is sourced from PubChem (CID 23307608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).