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

C32H36BrNO9 — CID 6709123

IUPAC[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@H](c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C32H36BrNO9/c1-21(31(37)34-27(20-41-32(34)38)24-12-7-4-8-13-24)30(42-22(2)36)29-16-26(33)28(43-29)14-9-15-39-19-25(17-35)40-18-23-10-5-3-6-11-23/h3-8,10-13,16,21,25,27,30,35H,9,14-15,17-20H2,1-2H3/t21-,25+,27+,30-/m0/s1
InChIKeyWGGYYJAYYIEDIA-QSLULCBXSA-N
MW658.54 g/mol
LogP5.53
Rot. Bonds15

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

[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate (PubChem CID 6709123) has the molecular formula C32H36BrNO9 and a molecular weight of 658.54 g/mol. Its IUPAC name is [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
PubChem CID6709123
Molecular FormulaC32H36BrNO9
Molecular Weight658.54 g/mol
Exact Mass657.16
IUPAC Name[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@H](c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C32H36BrNO9/c1-21(31(37)34-27(20-41-32(34)38)24-12-7-4-8-13-24)30(42-22(2)36)29-16-26(33)28(43-29)14-9-15-39-19-25(17-35)40-18-23-10-5-3-6-11-23/h3-8,10-13,16,21,25,27,30,35H,9,14-15,17-20H2,1-2H3/t21-,25+,27+,30-/m0/s1
InChIKeyWGGYYJAYYIEDIA-QSLULCBXSA-N
XLogP5.53
TPSA124.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?
The IUPAC name of [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate (CID 6709123) is [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate.
What is the SMILES notation for [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?
The canonical SMILES for [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate is CC(=O)O[C@H](c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?
The InChIKey is WGGYYJAYYIEDIA-QSLULCBXSA-N. The full InChI is InChI=1S/C32H36BrNO9/c1-21(31(37)34-27(20-41-32(34)38)24-12-7-4-8-13-24)30(42-22(2)36)29-16-26(33)28(43-29)14-9-15-39-19-25(17-35)40-18-23-10-5-3-6-11-23/h3-8,10-13,16,21,25,27,30,35H,9,14-15,17-20H2,1-2H3/t21-,25+,27+,30-/m0/s1.
What are the key properties of [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate?
[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate has a molecular weight of 658.54 g/mol, XLogP of 5.53, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate is sourced from PubChem (CID 6709123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).