(2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione

C40H45NO6 — CID 23307787

About (2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione

(2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione (PubChem CID 23307787) has the molecular formula C40H45NO6 and a molecular weight of 635.80 g/mol. Its IUPAC name is (2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione.

Molecular Properties

• Compound Name: (2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione
• PubChem CID: 23307787
• Molecular Formula: C40H45NO6
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.32
• IUPAC Name: (2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-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)oc2CCCCCCCCCCO)c1
• InChI: InChI=1S/C40H45NO6/c1-29-17-16-22-32(25-29)33-27-37(47-36(33)23-14-6-4-2-3-5-7-15-24-42)38(43)34(26-30-18-10-8-11-19-30)39(44)41-35(28-46-40(41)45)31-20-12-9-13-21-31/h8-13,16-22,25,27,34-35,42H,2-7,14-15,23-24,26,28H2,1H3/t34-,35-/m1/s1
• InChIKey: OHLCYRMDPCDNBY-VSJLXWSYSA-N
• XLogP: 8.67
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	8.67
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-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?

The IUPAC name of (2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione (CID 23307787) is (2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione.

What is the SMILES notation for (2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?

The canonical SMILES for (2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-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)oc2CCCCCCCCCCO)c1.

What is the InChIKey of (2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?

The InChIKey is OHLCYRMDPCDNBY-VSJLXWSYSA-N. The full InChI is InChI=1S/C40H45NO6/c1-29-17-16-22-32(25-29)33-27-37(47-36(33)23-14-6-4-2-3-5-7-15-24-42)38(43)34(26-30-18-10-8-11-19-30)39(44)41-35(28-46-40(41)45)31-20-12-9-13-21-31/h8-13,16-22,25,27,34-35,42H,2-7,14-15,23-24,26,28H2,1H3/t34-,35-/m1/s1.

What are the key properties of (2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione?

(2R)-2-benzyl-1-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione has a molecular weight of 635.80 g/mol, XLogP of 8.67, 17 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-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propane-1,3-dione is sourced from PubChem (CID 23307787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).