4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one

C28H38BrNO8 — CID 4092465

IUPAC4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
SMILESCOC(C(=O)N1C(=O)OCC1Cc1ccccc1)C1OC(O)(CCCCCCCCCCO)C(Br)=CC1=O
InChIInChI=1S/C28H38BrNO8/c1-36-25(26(33)30-21(19-37-27(30)34)17-20-13-9-8-10-14-20)24-22(32)18-23(29)28(35,38-24)15-11-6-4-2-3-5-7-12-16-31/h8-10,13-14,18,21,24-25,31,35H,2-7,11-12,15-17,19H2,1H3
InChIKeyRNYAKTHDZQEGQB-UHFFFAOYSA-N
MW596.52 g/mol
LogP4.03
Rot. Bonds15

About 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one

4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one (PubChem CID 4092465) has the molecular formula C28H38BrNO8 and a molecular weight of 596.52 g/mol. Its IUPAC name is 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
PubChem CID4092465
Molecular FormulaC28H38BrNO8
Molecular Weight596.52 g/mol
Exact Mass595.18
IUPAC Name4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
SMILESCOC(C(=O)N1C(=O)OCC1Cc1ccccc1)C1OC(O)(CCCCCCCCCCO)C(Br)=CC1=O
InChIInChI=1S/C28H38BrNO8/c1-36-25(26(33)30-21(19-37-27(30)34)17-20-13-9-8-10-14-20)24-22(32)18-23(29)28(35,38-24)15-11-6-4-2-3-5-7-12-16-31/h8-10,13-14,18,21,24-25,31,35H,2-7,11-12,15-17,19H2,1H3
InChIKeyRNYAKTHDZQEGQB-UHFFFAOYSA-N
XLogP4.03
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(4R)-4-benzyl-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one
CID 6667853
(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
(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
(4R)-3-[(2R)-2-[(2S,6S)-5-bromo-6-hydroxy-6-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]-3-oxopyran-2-yl]-2-methoxyacetyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23307573
(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 6667702
(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
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-[(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
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
(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 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one (CID 4092465) is 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one is COC(C(=O)N1C(=O)OCC1Cc1ccccc1)C1OC(O)(CCCCCCCCCCO)C(Br)=CC1=O.
What is the InChIKey of 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?
The InChIKey is RNYAKTHDZQEGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrNO8/c1-36-25(26(33)30-21(19-37-27(30)34)17-20-13-9-8-10-14-20)24-22(32)18-23(29)28(35,38-24)15-11-6-4-2-3-5-7-12-16-31/h8-10,13-14,18,21,24-25,31,35H,2-7,11-12,15-17,19H2,1H3.
What are the key properties of 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one has a molecular weight of 596.52 g/mol, XLogP of 4.03, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-[5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-2-methoxyacetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 4092465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).