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

C36H37NO6 — CID 23307586

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

(2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione (PubChem CID 23307586) has the molecular formula C36H37NO6 and a molecular weight of 579.69 g/mol. Its IUPAC name is (2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione.

Molecular Properties

• Compound Name: (2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
• PubChem CID: 23307586
• Molecular Formula: C36H37NO6
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.26
• IUPAC Name: (2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
• SMILES: Cc1cccc(-c2cc(C(=O)[C@H](Cc3ccccc3)C(=O)N3C(=O)OC[C@H]3c3ccccc3)oc2CCCCCCO)c1
• InChI: InChI=1S/C36H37NO6/c1-25-13-12-18-28(21-25)29-23-33(43-32(29)19-10-2-3-11-20-38)34(39)30(22-26-14-6-4-7-15-26)35(40)37-31(24-42-36(37)41)27-16-8-5-9-17-27/h4-9,12-18,21,23,30-31,38H,2-3,10-11,19-20,22,24H2,1H3/t30-,31-/m0/s1
• InChIKey: UFZUCSZRTSHURY-CONSDPRKSA-N
• XLogP: 7.11
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	7.11
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 (2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?

The IUPAC name of (2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione (CID 23307586) is (2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione.

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

The canonical SMILES for (2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione is Cc1cccc(-c2cc(C(=O)[C@H](Cc3ccccc3)C(=O)N3C(=O)OC[C@H]3c3ccccc3)oc2CCCCCCO)c1.

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

The InChIKey is UFZUCSZRTSHURY-CONSDPRKSA-N. The full InChI is InChI=1S/C36H37NO6/c1-25-13-12-18-28(21-25)29-23-33(43-32(29)19-10-2-3-11-20-38)34(39)30(22-26-14-6-4-7-15-26)35(40)37-31(24-42-36(37)41)27-16-8-5-9-17-27/h4-9,12-18,21,23,30-31,38H,2-3,10-11,19-20,22,24H2,1H3/t30-,31-/m0/s1.

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

(2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione has a molecular weight of 579.69 g/mol, XLogP of 7.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzyl-1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione is sourced from PubChem (CID 23307586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).