[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate

C26H20BrFO8 — CID 175732918

IUPAC[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(Br)(OC(=O)c2ccccc2)[C@](O)([18F])[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20BrFO8/c27-26(36-24(31)19-14-8-3-9-15-19)25(28,32)21(34-23(30)18-12-6-2-7-13-18)20(35-26)16-33-22(29)17-10-4-1-5-11-17/h1-15,20-21,32H,16H2/t20-,21-,25+,26?/m1/s1/i28-1
InChIKeyYTIYLKZGYINMFM-LMRUPBNCSA-N
MW558.34 g/mol
LogP4.03
Rot. Bonds7

About [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 175732918) has the molecular formula C26H20BrFO8 and a molecular weight of 558.34 g/mol. Its IUPAC name is [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID175732918
Molecular FormulaC26H20BrFO8
Molecular Weight558.34 g/mol
Exact Mass557.04
IUPAC Name[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(Br)(OC(=O)c2ccccc2)[C@](O)([18F])[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H20BrFO8/c27-26(36-24(31)19-14-8-3-9-15-19)25(28,32)21(34-23(30)18-12-6-2-7-13-18)20(35-26)16-33-22(29)17-10-4-1-5-11-17/h1-15,20-21,32H,16H2/t20-,21-,25+,26?/m1/s1/i28-1
InChIKeyYTIYLKZGYINMFM-LMRUPBNCSA-N
XLogP4.03
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89096982
CID 89096982
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
(3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate
CID 85352243
[(2R,3R,4R,5S)-3,5-dibenzoyloxy-4,5-difluorooxolan-2-yl]methyl benzoate
CID 141214432
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate (CID 175732918) is [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(Br)(OC(=O)c2ccccc2)[C@](O)([18F])[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is YTIYLKZGYINMFM-LMRUPBNCSA-N. The full InChI is InChI=1S/C26H20BrFO8/c27-26(36-24(31)19-14-8-3-9-15-19)25(28,32)21(34-23(30)18-12-6-2-7-13-18)20(35-26)16-33-22(29)17-10-4-1-5-11-17/h1-15,20-21,32H,16H2/t20-,21-,25+,26?/m1/s1/i28-1.
What are the key properties of [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 558.34 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 175732918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).