[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate

C26H32BrNO7 — CID 6668079

IUPAC[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate
SMILESCC(=O)O[C@H](c1cc(Br)c(CCCCCCO)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H32BrNO7/c1-17(25(31)28-20(16-33-26(28)32)14-19-10-6-5-7-11-19)24(34-18(2)30)23-15-21(27)22(35-23)12-8-3-4-9-13-29/h5-7,10-11,15,17,20,24,29H,3-4,8-9,12-14,16H2,1-2H3/t17-,20-,24-/m0/s1
InChIKeyPZGOMMDACIPDLL-REIDKSKDSA-N
MW550.45 g/mol
LogP4.97
Rot. Bonds12

About [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate

[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate (PubChem CID 6668079) has the molecular formula C26H32BrNO7 and a molecular weight of 550.45 g/mol. Its IUPAC name is [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate
PubChem CID6668079
Molecular FormulaC26H32BrNO7
Molecular Weight550.45 g/mol
Exact Mass549.14
IUPAC Name[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate
SMILESCC(=O)O[C@H](c1cc(Br)c(CCCCCCO)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H32BrNO7/c1-17(25(31)28-20(16-33-26(28)32)14-19-10-6-5-7-11-19)24(34-18(2)30)23-15-21(27)22(35-23)12-8-3-4-9-13-29/h5-7,10-11,15,17,20,24,29H,3-4,8-9,12-14,16H2,1-2H3/t17-,20-,24-/m0/s1
InChIKeyPZGOMMDACIPDLL-REIDKSKDSA-N
XLogP4.97
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate?
The IUPAC name of [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate (CID 6668079) is [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate.
What is the SMILES notation for [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate?
The canonical SMILES for [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate is CC(=O)O[C@H](c1cc(Br)c(CCCCCCO)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate?
The InChIKey is PZGOMMDACIPDLL-REIDKSKDSA-N. The full InChI is InChI=1S/C26H32BrNO7/c1-17(25(31)28-20(16-33-26(28)32)14-19-10-6-5-7-11-19)24(34-18(2)30)23-15-21(27)22(35-23)12-8-3-4-9-13-29/h5-7,10-11,15,17,20,24,29H,3-4,8-9,12-14,16H2,1-2H3/t17-,20-,24-/m0/s1.
What are the key properties of [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate?
[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate has a molecular weight of 550.45 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methyl-3-oxopropyl] acetate is sourced from PubChem (CID 6668079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).