(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C23H28BrNO9 — CID 6667811

IUPAC(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCO[C@@H](C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)[C@H]1O[C@@](O)(CCCOCCO)C(Br)=CC1=O
InChIInChI=1S/C23H28BrNO9/c1-14-18(15-7-4-3-5-8-15)33-22(29)25(14)21(28)20(31-2)19-16(27)13-17(24)23(30,34-19)9-6-11-32-12-10-26/h3-5,7-8,13-14,18-20,26,30H,6,9-12H2,1-2H3/t14-,18-,19+,20-,23+/m1/s1
InChIKeyUZIGQGHBHRKSAQ-XAWHHARUSA-N
MW542.38 g/mol
LogP1.83
Rot. Bonds10

About (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 6667811) has the molecular formula C23H28BrNO9 and a molecular weight of 542.38 g/mol. Its IUPAC name is (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID6667811
Molecular FormulaC23H28BrNO9
Molecular Weight542.38 g/mol
Exact Mass541.09
IUPAC Name(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCO[C@@H](C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)[C@H]1O[C@@](O)(CCCOCCO)C(Br)=CC1=O
InChIInChI=1S/C23H28BrNO9/c1-14-18(15-7-4-3-5-8-15)33-22(29)25(14)21(28)20(31-2)19-16(27)13-17(24)23(30,34-19)9-6-11-32-12-10-26/h3-5,7-8,13-14,18-20,26,30H,6,9-12H2,1-2H3/t14-,18-,19+,20-,23+/m1/s1
InChIKeyUZIGQGHBHRKSAQ-XAWHHARUSA-N
XLogP1.83
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 6667811) is (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CO[C@@H](C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C)[C@H]1O[C@@](O)(CCCOCCO)C(Br)=CC1=O.
What is the InChIKey of (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is UZIGQGHBHRKSAQ-XAWHHARUSA-N. The full InChI is InChI=1S/C23H28BrNO9/c1-14-18(15-7-4-3-5-8-15)33-22(29)25(14)21(28)20(31-2)19-16(27)13-17(24)23(30,34-19)9-6-11-32-12-10-26/h3-5,7-8,13-14,18-20,26,30H,6,9-12H2,1-2H3/t14-,18-,19+,20-,23+/m1/s1.
What are the key properties of (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 542.38 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 6667811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).