[(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate

C21H31F3O7SSi — CID 160624409

IUPAC[(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
SMILESC[C@@H]1C(OS(=O)(=O)C(F)(F)F)[C@H](OCC[Si](C)(C)C)OC(COC(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C21H31F3O7SSi/c1-14-15(2)18(31-32(26,27)21(22,23)24)20(28-11-12-33(3,4)5)30-17(14)13-29-19(25)16-9-7-6-8-10-16/h6-10,14-15,17-18,20H,11-13H2,1-5H3/t14-,15+,17?,18?,20-/m1/s1
InChIKeyWJQMEIBDNBMOML-HGXWWNEDSA-N
MW512.62 g/mol
LogP4.43
Rot. Bonds9

About [(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate

[(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate (PubChem CID 160624409) has the molecular formula C21H31F3O7SSi and a molecular weight of 512.62 g/mol. Its IUPAC name is [(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
PubChem CID160624409
Molecular FormulaC21H31F3O7SSi
Molecular Weight512.62 g/mol
Exact Mass512.15
IUPAC Name[(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
SMILESC[C@@H]1C(OS(=O)(=O)C(F)(F)F)[C@H](OCC[Si](C)(C)C)OC(COC(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C21H31F3O7SSi/c1-14-15(2)18(31-32(26,27)21(22,23)24)20(28-11-12-33(3,4)5)30-17(14)13-29-19(25)16-9-7-6-8-10-16/h6-10,14-15,17-18,20H,11-13H2,1-5H3/t14-,15+,17?,18?,20-/m1/s1
InChIKeyWJQMEIBDNBMOML-HGXWWNEDSA-N
XLogP4.43
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 102271030
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-phenylmethoxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 70358741
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101078535
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114
[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 165082631
[3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 76686162
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-5-acetyloxy-3,4-dibenzoyloxy-6-methyloxan-2-yl]oxy-3,5-dibenzoyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 10772324
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3R,4S,5R,6R)-5-benzoyloxy-4,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 87776568
[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 89051207

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate (CID 160624409) is [(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate is C[C@@H]1C(OS(=O)(=O)C(F)(F)F)[C@H](OCC[Si](C)(C)C)OC(COC(=O)c2ccccc2)[C@@H]1C.
What is the InChIKey of [(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate?
The InChIKey is WJQMEIBDNBMOML-HGXWWNEDSA-N. The full InChI is InChI=1S/C21H31F3O7SSi/c1-14-15(2)18(31-32(26,27)21(22,23)24)20(28-11-12-33(3,4)5)30-17(14)13-29-19(25)16-9-7-6-8-10-16/h6-10,14-15,17-18,20H,11-13H2,1-5H3/t14-,15+,17?,18?,20-/m1/s1.
What are the key properties of [(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate?
[(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 512.62 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-3,4-dimethyl-5-(trifluoromethylsulfonyloxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 160624409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).