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

C29H38BrNO9 — CID 135781071

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

[(1S,2R)-2-benzyl-1-[4-bromo-5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate (PubChem CID 135781071) has the molecular formula C29H38BrNO9 and a molecular weight of 624.53 g/mol. Its IUPAC name is [(1S,2R)-2-benzyl-1-[4-bromo-5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate.

Molecular Properties

• Compound Name: [(1S,2R)-2-benzyl-1-[4-bromo-5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate
• PubChem CID: 135781071
• Molecular Formula: C29H38BrNO9
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.17
• IUPAC Name: [(1S,2R)-2-benzyl-1-[4-bromo-5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate
• SMILES: CC(=O)O[C@H](c1cc(Br)c(CCCOCCOCCO)o1)[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C29H38BrNO9/c1-19(2)24-18-38-29(35)31(24)28(34)22(16-21-8-5-4-6-9-21)27(39-20(3)33)26-17-23(30)25(40-26)10-7-12-36-14-15-37-13-11-32/h4-6,8-9,17,19,22,24,27,32H,7,10-16,18H2,1-3H3/t22-,24-,27+/m1/s1
• InChIKey: HMDZJLXEWUWPPG-GYZWWNDVSA-N
• XLogP: 4.47
• TPSA: 124.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	4.47
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,2R)-2-benzyl-1-[4-bromo-5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate?

The IUPAC name of [(1S,2R)-2-benzyl-1-[4-bromo-5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate (CID 135781071) is [(1S,2R)-2-benzyl-1-[4-bromo-5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate.

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

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

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

The InChIKey is HMDZJLXEWUWPPG-GYZWWNDVSA-N. The full InChI is InChI=1S/C29H38BrNO9/c1-19(2)24-18-38-29(35)31(24)28(34)22(16-21-8-5-4-6-9-21)27(39-20(3)33)26-17-23(30)25(40-26)10-7-12-36-14-15-37-13-11-32/h4-6,8-9,17,19,22,24,27,32H,7,10-16,18H2,1-3H3/t22-,24-,27+/m1/s1.

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

[(1S,2R)-2-benzyl-1-[4-bromo-5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate has a molecular weight of 624.53 g/mol, XLogP of 4.47, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-benzyl-1-[4-bromo-5-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate is sourced from PubChem (CID 135781071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).