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

C21H19F3O8S — CID 88548426

IUPAC[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)C1OC(=O)c1ccccc1
InChIInChI=1S/C21H19F3O8S/c1-2-15-16(30-18(25)13-9-5-3-6-10-13)17(32-33(27,28)21(22,23)24)20(29-15)31-19(26)14-11-7-4-8-12-14/h3-12,15-17,20H,2H2,1H3/t15-,16?,17+,20-/m1/s1
InChIKeyHXICJZNYEHSEOC-MQWDNKACSA-N
MW488.44 g/mol
LogP3.44
Rot. Bonds7

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

[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate (PubChem CID 88548426) has the molecular formula C21H19F3O8S and a molecular weight of 488.44 g/mol. Its IUPAC name is [(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate
PubChem CID88548426
Molecular FormulaC21H19F3O8S
Molecular Weight488.44 g/mol
Exact Mass488.08
IUPAC Name[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)C1OC(=O)c1ccccc1
InChIInChI=1S/C21H19F3O8S/c1-2-15-16(30-18(25)13-9-5-3-6-10-13)17(32-33(27,28)21(22,23)24)20(29-15)31-19(26)14-11-7-4-8-12-14/h3-12,15-17,20H,2H2,1H3/t15-,16?,17+,20-/m1/s1
InChIKeyHXICJZNYEHSEOC-MQWDNKACSA-N
XLogP3.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl benzoate
CID 98049480
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,4S,5R)-2-benzoyloxy-5-ethyl-4-(2-phenylethyl)oxolan-3-yl] benzoate
CID 174151369
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate (CID 88548426) is [(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate is CC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate?
The InChIKey is HXICJZNYEHSEOC-MQWDNKACSA-N. The full InChI is InChI=1S/C21H19F3O8S/c1-2-15-16(30-18(25)13-9-5-3-6-10-13)17(32-33(27,28)21(22,23)24)20(29-15)31-19(26)14-11-7-4-8-12-14/h3-12,15-17,20H,2H2,1H3/t15-,16?,17+,20-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate?
[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate has a molecular weight of 488.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate is sourced from PubChem (CID 88548426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).