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

C27H34BrNO8 — CID 6667933

IUPAC[(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@H](c1cc(Br)c(CCCOCCO)o1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C27H34BrNO8/c1-17(2)22-16-35-27(33)29(22)26(32)20(14-19-8-5-4-6-9-19)25(36-18(3)31)24-15-21(28)23(37-24)10-7-12-34-13-11-30/h4-6,8-9,15,17,20,22,25,30H,7,10-14,16H2,1-3H3/t20-,22+,25-/m0/s1
InChIKeyUYJKJNWHLBKBJV-HOKHCIIBSA-N
MW580.47 g/mol
LogP4.45
Rot. Bonds13

About [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]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-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate (PubChem CID 6667933) has the molecular formula C27H34BrNO8 and a molecular weight of 580.47 g/mol. Its IUPAC name is [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)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,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate
PubChem CID6667933
Molecular FormulaC27H34BrNO8
Molecular Weight580.47 g/mol
Exact Mass579.15
IUPAC Name[(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@H](c1cc(Br)c(CCCOCCO)o1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C27H34BrNO8/c1-17(2)22-16-35-27(33)29(22)26(32)20(14-19-8-5-4-6-9-19)25(36-18(3)31)24-15-21(28)23(37-24)10-7-12-34-13-11-30/h4-6,8-9,15,17,20,22,25,30H,7,10-14,16H2,1-3H3/t20-,22+,25-/m0/s1
InChIKeyUYJKJNWHLBKBJV-HOKHCIIBSA-N
XLogP4.45
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-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-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate (CID 6667933) is [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)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,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)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,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)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(CCCOCCO)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-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate?
The InChIKey is UYJKJNWHLBKBJV-HOKHCIIBSA-N. The full InChI is InChI=1S/C27H34BrNO8/c1-17(2)22-16-35-27(33)29(22)26(32)20(14-19-8-5-4-6-9-19)25(36-18(3)31)24-15-21(28)23(37-24)10-7-12-34-13-11-30/h4-6,8-9,15,17,20,22,25,30H,7,10-14,16H2,1-3H3/t20-,22+,25-/m0/s1.
What are the key properties of [(1S,2S)-2-benzyl-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]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-[3-(2-hydroxyethoxy)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 580.47 g/mol, XLogP of 4.45, 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-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate is sourced from PubChem (CID 6667933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).