[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate

C22H21F3O9S — CID 89051207

IUPAC[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C22H21F3O9S/c1-30-18-12-16(33-21(27)15-10-6-3-7-11-15)19(34-35(28,29)22(23,24)25)17(32-18)13-31-20(26)14-8-4-2-5-9-14/h2-11,16-19H,12-13H2,1H3/t16-,17-,18-,19-/m1/s1
InChIKeyVMCUPMHIOFSBFN-NCXUSEDFSA-N
MW518.46 g/mol
LogP3.07
Rot. Bonds8

About [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate

[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (PubChem CID 89051207) has the molecular formula C22H21F3O9S and a molecular weight of 518.46 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
PubChem CID89051207
Molecular FormulaC22H21F3O9S
Molecular Weight518.46 g/mol
Exact Mass518.09
IUPAC Name[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C22H21F3O9S/c1-30-18-12-16(33-21(27)15-10-6-3-7-11-15)19(34-35(28,29)22(23,24)25)17(32-18)13-31-20(26)14-8-4-2-5-9-14/h2-11,16-19H,12-13H2,1H3/t16-,17-,18-,19-/m1/s1
InChIKeyVMCUPMHIOFSBFN-NCXUSEDFSA-N
XLogP3.07
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate with MolForge

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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,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,5R)-3-benzoyloxy-5-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl benzoate
CID 70918304
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
[(2R,3S,5S)-5-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11035320
[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 167273482
[(2R,3R,6S)-3-benzoyloxy-4,4-difluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 11729190
[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (CID 89051207) is [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is CO[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The InChIKey is VMCUPMHIOFSBFN-NCXUSEDFSA-N. The full InChI is InChI=1S/C22H21F3O9S/c1-30-18-12-16(33-21(27)15-10-6-3-7-11-15)19(34-35(28,29)22(23,24)25)17(32-18)13-31-20(26)14-8-4-2-5-9-14/h2-11,16-19H,12-13H2,1H3/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate has a molecular weight of 518.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 89051207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).