(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione

C31H35NO6 — CID 6667677

About (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione

(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione (PubChem CID 6667677) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione
• PubChem CID: 6667677
• Molecular Formula: C31H35NO6
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.25
• IUPAC Name: (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione
• SMILES: Cc1cccc(-c2cc(C(=O)[C@@H](C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)oc2CCCCCCO)c1
• InChI: InChI=1S/C31H35NO6/c1-21-11-10-14-24(17-21)26-19-28(38-27(26)15-8-3-4-9-16-33)29(34)22(2)30(35)32-25(20-37-31(32)36)18-23-12-6-5-7-13-23/h5-7,10-14,17,19,22,25,33H,3-4,8-9,15-16,18,20H2,1-2H3/t22-,25-/m1/s1
• InChIKey: UNGZYUUAOIYWHL-RCZVLFRGSA-N
• XLogP: 5.76
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	5.76
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-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione?

The IUPAC name of (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione (CID 6667677) is (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione.

What is the SMILES notation for (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione?

The canonical SMILES for (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione is Cc1cccc(-c2cc(C(=O)[C@@H](C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)oc2CCCCCCO)c1.

What is the InChIKey of (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione?

The InChIKey is UNGZYUUAOIYWHL-RCZVLFRGSA-N. The full InChI is InChI=1S/C31H35NO6/c1-21-11-10-14-24(17-21)26-19-28(38-27(26)15-8-3-4-9-16-33)29(34)22(2)30(35)32-25(20-37-31(32)36)18-23-12-6-5-7-13-23/h5-7,10-14,17,19,22,25,33H,3-4,8-9,15-16,18,20H2,1-2H3/t22-,25-/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione?

(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione has a molecular weight of 517.62 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methylpropane-1,3-dione is sourced from PubChem (CID 6667677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).