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

C27H21F3O10S — CID 98049480

IUPAC[(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21F3O10S/c28-27(29,30)41(34,35)40-22-21(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
InChIKeyHBSJRDYIAMPUCU-CQAGSAPUSA-N
MW594.52 g/mol
LogP3.89
Rot. Bonds9

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

[(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate (PubChem CID 98049480) has the molecular formula C27H21F3O10S and a molecular weight of 594.52 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate
PubChem CID98049480
Molecular FormulaC27H21F3O10S
Molecular Weight594.52 g/mol
Exact Mass594.08
IUPAC Name[(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21F3O10S/c28-27(29,30)41(34,35)40-22-21(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
InChIKeyHBSJRDYIAMPUCU-CQAGSAPUSA-N
XLogP3.89
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate
CID 88548426
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate (CID 98049480) is [(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate?
The InChIKey is HBSJRDYIAMPUCU-CQAGSAPUSA-N. The full InChI is InChI=1S/C27H21F3O10S/c28-27(29,30)41(34,35)40-22-21(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,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate has a molecular weight of 594.52 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 98049480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).