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

C35H35NO6 — CID 6667902

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

(2R)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione (PubChem CID 6667902) has the molecular formula C35H35NO6 and a molecular weight of 565.67 g/mol. Its IUPAC name is (2R)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione.

Molecular Properties

• Compound Name: (2R)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
• PubChem CID: 6667902
• Molecular Formula: C35H35NO6
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.25
• IUPAC Name: (2R)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
• SMILES: Cc1cccc(-c2cc(C(=O)[C@@H](Cc3ccccc3)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)oc2CCCCO)c1
• InChI: InChI=1S/C35H35NO6/c1-24-11-10-16-27(19-24)29-22-32(42-31(29)17-8-9-18-37)33(38)30(21-26-14-6-3-7-15-26)34(39)36-28(23-41-35(36)40)20-25-12-4-2-5-13-25/h2-7,10-16,19,22,28,30,37H,8-9,17-18,20-21,23H2,1H3/t28-,30-/m1/s1
• InChIKey: VXLCDBWWFCRDFW-PQHLKRTFSA-N
• XLogP: 6.20
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	6.20
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-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?

The IUPAC name of (2R)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione (CID 6667902) is (2R)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione.

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

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

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

The InChIKey is VXLCDBWWFCRDFW-PQHLKRTFSA-N. The full InChI is InChI=1S/C35H35NO6/c1-24-11-10-16-27(19-24)29-22-32(42-31(29)17-8-9-18-37)33(38)30(21-26-14-6-3-7-15-26)34(39)36-28(23-41-35(36)40)20-25-12-4-2-5-13-25/h2-7,10-16,19,22,28,30,37H,8-9,17-18,20-21,23H2,1H3/t28-,30-/m1/s1.

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

(2R)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione has a molecular weight of 565.67 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione is sourced from PubChem (CID 6667902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).