[(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate

C32H44BrNO7 — CID 6667952

About [(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate

[(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate (PubChem CID 6667952) has the molecular formula C32H44BrNO7 and a molecular weight of 634.61 g/mol. Its IUPAC name is [(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)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,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate
• PubChem CID: 6667952
• Molecular Formula: C32H44BrNO7
• Molecular Weight: 634.61 g/mol
• Exact Mass: 633.23
• IUPAC Name: [(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)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(CCCCCCCCCCO)o1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C32H44BrNO7/c1-22(2)27-21-39-32(38)34(27)31(37)25(19-24-15-11-10-12-16-24)30(40-23(3)36)29-20-26(33)28(41-29)17-13-8-6-4-5-7-9-14-18-35/h10-12,15-16,20,22,25,27,30,35H,4-9,13-14,17-19,21H2,1-3H3/t25-,27+,30-/m0/s1
• InChIKey: ICJRBSQEUCFPSM-NSROOHRNSA-N
• XLogP: 7.16
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(10-hydroxydecyl)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,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate (CID 6667952) is [(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)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,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)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,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)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(CCCCCCCCCCO)o1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C.

What is the InChIKey of [(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate?

The InChIKey is ICJRBSQEUCFPSM-NSROOHRNSA-N. The full InChI is InChI=1S/C32H44BrNO7/c1-22(2)27-21-39-32(38)34(27)31(37)25(19-24-15-11-10-12-16-24)30(40-23(3)36)29-20-26(33)28(41-29)17-13-8-6-4-5-7-9-14-18-35/h10-12,15-16,20,22,25,27,30,35H,4-9,13-14,17-19,21H2,1-3H3/t25-,27+,30-/m0/s1.

What are the key properties of [(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate?

[(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)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 634.61 g/mol, XLogP of 7.16, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)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 6667952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).