[(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate

C39H42BrNO9 — CID 6709636

About [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate

[(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate (PubChem CID 6709636) has the molecular formula C39H42BrNO9 and a molecular weight of 748.67 g/mol. Its IUPAC name is [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate.

Molecular Properties

• Compound Name: [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate
• PubChem CID: 6709636
• Molecular Formula: C39H42BrNO9
• Molecular Weight: 748.67 g/mol
• Exact Mass: 747.20
• IUPAC Name: [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate
• SMILES: CC(=O)O[C@H](c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C39H42BrNO9/c1-27(43)49-37(36-22-34(40)35(50-36)18-11-19-46-26-32(23-42)47-24-30-16-9-4-10-17-30)33(21-29-14-7-3-8-15-29)38(44)41-31(25-48-39(41)45)20-28-12-5-2-6-13-28/h2-10,12-17,22,31-33,37,42H,11,18-21,23-26H2,1H3/t31-,32+,33-,37-/m0/s1
• InChIKey: OKQQRVCUBOPLEZ-NXPJMSRNSA-N
• XLogP: 6.62
• TPSA: 124.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.67
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate?

The IUPAC name of [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate (CID 6709636) is [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate.

What is the SMILES notation for [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate?

The canonical SMILES for [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate is CC(=O)O[C@H](c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.

What is the InChIKey of [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate?

The InChIKey is OKQQRVCUBOPLEZ-NXPJMSRNSA-N. The full InChI is InChI=1S/C39H42BrNO9/c1-27(43)49-37(36-22-34(40)35(50-36)18-11-19-46-26-32(23-42)47-24-30-16-9-4-10-17-30)33(21-29-14-7-3-8-15-29)38(44)41-31(25-48-39(41)45)20-28-12-5-2-6-13-28/h2-10,12-17,22,31-33,37,42H,11,18-21,23-26H2,1H3/t31-,32+,33-,37-/m0/s1.

What are the key properties of [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate?

[(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate has a molecular weight of 748.67 g/mol, XLogP of 6.62, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 6709636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).