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

C27H21F3O10S — CID 139537448

IUPAC[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1OC(OC(=O)c2ccccc2)[C@](O)(S(=O)(=O)C(F)(F)F)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21F3O10S/c28-27(29,30)41(35,36)26(34)21(39-23(32)18-12-6-2-7-13-18)20(16-37-22(31)17-10-4-1-5-11-17)38-25(26)40-24(33)19-14-8-3-9-15-19/h1-15,20-21,25,34H,16H2/t20-,21-,25?,26+/m0/s1
InChIKeyQVUWFEXNUKUSGY-XBIDAJIZSA-N
MW594.52 g/mol
LogP3.27
Rot. Bonds8

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

[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate (PubChem CID 139537448) has the molecular formula C27H21F3O10S and a molecular weight of 594.52 g/mol. Its IUPAC name is [(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
PubChem CID139537448
Molecular FormulaC27H21F3O10S
Molecular Weight594.52 g/mol
Exact Mass594.08
IUPAC Name[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1OC(OC(=O)c2ccccc2)[C@](O)(S(=O)(=O)C(F)(F)F)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21F3O10S/c28-27(29,30)41(35,36)26(34)21(39-23(32)18-12-6-2-7-13-18)20(16-37-22(31)17-10-4-1-5-11-17)38-25(26)40-24(33)19-14-8-3-9-15-19/h1-15,20-21,25,34H,16H2/t20-,21-,25?,26+/m0/s1
InChIKeyQVUWFEXNUKUSGY-XBIDAJIZSA-N
XLogP3.27
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
CID 123913248
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 22896141
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(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
[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid
CID 87549736

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate (CID 139537448) is [(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate is O=C(OC[C@@H]1OC(OC(=O)c2ccccc2)[C@](O)(S(=O)(=O)C(F)(F)F)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate?
The InChIKey is QVUWFEXNUKUSGY-XBIDAJIZSA-N. The full InChI is InChI=1S/C27H21F3O10S/c28-27(29,30)41(35,36)26(34)21(39-23(32)18-12-6-2-7-13-18)20(16-37-22(31)17-10-4-1-5-11-17)38-25(26)40-24(33)19-14-8-3-9-15-19/h1-15,20-21,25,34H,16H2/t20-,21-,25?,26+/m0/s1.
What are the key properties of [(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate?
[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate has a molecular weight of 594.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 139537448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).