(4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C21H24BrNO7 — CID 23307692

IUPAC(4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)[C@@H]1O[C@@](O)(CCCCO)C(Br)=CC1=O
InChIInChI=1S/C21H24BrNO7/c1-13(18-16(25)11-17(22)21(28,30-18)9-5-6-10-24)19(26)23-15(12-29-20(23)27)14-7-3-2-4-8-14/h2-4,7-8,11,13,15,18,24,28H,5-6,9-10,12H2,1H3/t13-,15+,18+,21+/m1/s1
InChIKeyMHRNKRRYGFSPLU-YCNDBHRSSA-N
MW482.33 g/mol
LogP2.44
Rot. Bonds7

About (4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 23307692) has the molecular formula C21H24BrNO7 and a molecular weight of 482.33 g/mol. Its IUPAC name is (4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID23307692
Molecular FormulaC21H24BrNO7
Molecular Weight482.33 g/mol
Exact Mass481.07
IUPAC Name(4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)[C@@H]1O[C@@](O)(CCCCO)C(Br)=CC1=O
InChIInChI=1S/C21H24BrNO7/c1-13(18-16(25)11-17(22)21(28,30-18)9-5-6-10-24)19(26)23-15(12-29-20(23)27)14-7-3-2-4-8-14/h2-4,7-8,11,13,15,18,24,28H,5-6,9-10,12H2,1H3/t13-,15+,18+,21+/m1/s1
InChIKeyMHRNKRRYGFSPLU-YCNDBHRSSA-N
XLogP2.44
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 3597114
(4R,5S)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 6667797
3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 4602382
(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-(2-hydroxyethoxy)propyl]-3-oxopyran-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 6709616
(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
CID 6709601
4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 3597107
4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
CID 4092465
3-[2-[5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 3531636
3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 4092349
(4R)-3-[(2R)-2-[(2R)-6-(10-hydroxydecylidene)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6708987
(4R)-3-[(2S)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135781056
(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 6709063

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 23307692) is (4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@H]1c1ccccc1)[C@@H]1O[C@@](O)(CCCCO)C(Br)=CC1=O.
What is the InChIKey of (4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is MHRNKRRYGFSPLU-YCNDBHRSSA-N. The full InChI is InChI=1S/C21H24BrNO7/c1-13(18-16(25)11-17(22)21(28,30-18)9-5-6-10-24)19(26)23-15(12-29-20(23)27)14-7-3-2-4-8-14/h2-4,7-8,11,13,15,18,24,28H,5-6,9-10,12H2,1H3/t13-,15+,18+,21+/m1/s1.
What are the key properties of (4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 482.33 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-(4-hydroxybutyl)-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 23307692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).