[(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate

C27H21F3O9S — CID 90938015

IUPAC[(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](S(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21F3O9S/c28-27(29,30)40(34,35)22-21(38-24(32)18-12-6-2-7-13-18)20(16-36-23(31)17-10-4-1-5-11-17)37-26(22)39-25(33)19-14-8-3-9-15-19/h1-15,20-22,26H,16H2/t20-,21-,22-,26-/m1/s1
InChIKeyHJSBVCLLFPXJKR-PIXQIBFHSA-N
MW578.52 g/mol
LogP3.95
Rot. Bonds8

About [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate (PubChem CID 90938015) has the molecular formula C27H21F3O9S and a molecular weight of 578.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
PubChem CID90938015
Molecular FormulaC27H21F3O9S
Molecular Weight578.52 g/mol
Exact Mass578.09
IUPAC Name[(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](S(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21F3O9S/c28-27(29,30)40(34,35)22-21(38-24(32)18-12-6-2-7-13-18)20(16-36-23(31)17-10-4-1-5-11-17)37-26(22)39-25(33)19-14-8-3-9-15-19/h1-15,20-22,26H,16H2/t20-,21-,22-,26-/m1/s1
InChIKeyHJSBVCLLFPXJKR-PIXQIBFHSA-N
XLogP3.95
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
alpha-D-Arabinofuranose, 2-deoxy-2-fluoro-, 1,3,5-tribenzoate
CID 11754171
(5-Acetyloxy-3,4-dibenzoyloxy-oxolan-2-YL)methyl benzoate
CID 229578
1-O-Acetyl-2,3,5-tri-O-benzoyl-D-ribofuranose
CID 10929242
(2S,3R,4S,5S)-4-(benzoyloxy)-5-((benzoyloxy)methyl)-3-fluorooxolan-2-yl benzoate
CID 11070630
Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 10973190
Methyl-2,3,5-tri-O-benzoyl-alpha-D-arabinofuranoside
CID 11145214
2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate
CID 10950541
[(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 11200584
Methyl 2,3,6-tri-O-benzoyl-4-O-(trifluoromethanesulfonyl)-alpha-D-galactopyranoside
CID 11181237
(2R,3R,4R,5R)-5-((Benzoyloxy)methyl)-3-(((trifluoromethyl)sulfonyl)oxy)tetrahydrofuran-2,4-diyl dibenzoate
CID 11399190

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate (CID 90938015) is [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](S(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate?
The InChIKey is HJSBVCLLFPXJKR-PIXQIBFHSA-N. The full InChI is InChI=1S/C27H21F3O9S/c28-27(29,30)40(34,35)22-21(38-24(32)18-12-6-2-7-13-18)20(16-36-23(31)17-10-4-1-5-11-17)37-26(22)39-25(33)19-14-8-3-9-15-19/h1-15,20-22,26H,16H2/t20-,21-,22-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate has a molecular weight of 578.52 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90938015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).