[(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate

C15H16F6O9S2 — CID 135071597

IUPAC[(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate
SMILESCOC1OCC(OS(=O)(=O)C(F)(F)F)[C@@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16F6O9S2/c1-26-13-12(30-32(24,25)15(19,20)21)11(27-7-9-5-3-2-4-6-9)10(8-28-13)29-31(22,23)14(16,17)18/h2-6,10-13H,7-8H2,1H3/t10?,11-,12-,13?/m1/s1
InChIKeyRDEKBPJEGGBWRP-QZQSVVMZSA-N
MW518.41 g/mol
LogP2.04
Rot. Bonds8

About [(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate

[(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate (PubChem CID 135071597) has the molecular formula C15H16F6O9S2 and a molecular weight of 518.41 g/mol. Its IUPAC name is [(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate
PubChem CID135071597
Molecular FormulaC15H16F6O9S2
Molecular Weight518.41 g/mol
Exact Mass518.01
IUPAC Name[(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate
SMILESCOC1OCC(OS(=O)(=O)C(F)(F)F)[C@@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16F6O9S2/c1-26-13-12(30-32(24,25)15(19,20)21)11(27-7-9-5-3-2-4-6-9)10(8-28-13)29-31(22,23)14(16,17)18/h2-6,10-13H,7-8H2,1H3/t10?,11-,12-,13?/m1/s1
InChIKeyRDEKBPJEGGBWRP-QZQSVVMZSA-N
XLogP2.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 52.04
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate (CID 135071597) is [(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate is COC1OCC(OS(=O)(=O)C(F)(F)F)[C@@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate?
The InChIKey is RDEKBPJEGGBWRP-QZQSVVMZSA-N. The full InChI is InChI=1S/C15H16F6O9S2/c1-26-13-12(30-32(24,25)15(19,20)21)11(27-7-9-5-3-2-4-6-9)10(8-28-13)29-31(22,23)14(16,17)18/h2-6,10-13H,7-8H2,1H3/t10?,11-,12-,13?/m1/s1.
What are the key properties of [(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate?
[(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate has a molecular weight of 518.41 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-6-methoxy-4-phenylmethoxy-5-(trifluoromethylsulfonyloxy)oxan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 135071597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).