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

C31H34BrNO8 — CID 6709330

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

[(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate (PubChem CID 6709330) has the molecular formula C31H34BrNO8 and a molecular weight of 628.52 g/mol. Its IUPAC name is [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate.

Molecular Properties

• Compound Name: [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate
• PubChem CID: 6709330
• Molecular Formula: C31H34BrNO8
• Molecular Weight: 628.52 g/mol
• Exact Mass: 627.15
• IUPAC Name: [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate
• SMILES: CC(=O)O[C@H](c1cc(Br)c(CCCOCCO)o1)[C@H](Cc1ccccc1)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C
• InChI: InChI=1S/C31H34BrNO8/c1-20-28(23-12-7-4-8-13-23)41-31(37)33(20)30(36)24(18-22-10-5-3-6-11-22)29(39-21(2)35)27-19-25(32)26(40-27)14-9-16-38-17-15-34/h3-8,10-13,19-20,24,28-29,34H,9,14-18H2,1-2H3/t20-,24-,28-,29-/m0/s1
• InChIKey: CSFBKFYIBVDENE-LMIGTREKSA-N
• XLogP: 5.56
• TPSA: 115.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.52
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate?

The IUPAC name of [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate (CID 6709330) is [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate.

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

The canonical SMILES for [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate is CC(=O)O[C@H](c1cc(Br)c(CCCOCCO)o1)[C@H](Cc1ccccc1)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C.

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

The InChIKey is CSFBKFYIBVDENE-LMIGTREKSA-N. The full InChI is InChI=1S/C31H34BrNO8/c1-20-28(23-12-7-4-8-13-23)41-31(37)33(20)30(36)24(18-22-10-5-3-6-11-22)29(39-21(2)35)27-19-25(32)26(40-27)14-9-16-38-17-15-34/h3-8,10-13,19-20,24,28-29,34H,9,14-18H2,1-2H3/t20-,24-,28-,29-/m0/s1.

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

[(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate has a molecular weight of 628.52 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 6709330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).