[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate

C56H59F3O13S — CID 102122168

IUPAC[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OS(=O)(=O)C(F)(F)F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C56H59F3O13S/c1-62-54-52(68-37-45-30-18-7-19-31-45)51(67-36-44-28-16-6-17-29-44)49(47(69-54)39-64-33-41-22-10-3-11-23-41)71-55-53(72-73(60,61)56(57,58)59)50(66-35-43-26-14-5-15-27-43)48(65-34-42-24-12-4-13-25-42)46(70-55)38-63-32-40-20-8-2-9-21-40/h2-31,46-55H,32-39H2,1H3/t46-,47-,48-,49-,50+,51+,52-,53-,54+,55+/m1/s1
InChIKeyXXVNLNKCQWGCGG-XMFQCKQGSA-N
MW1029.14 g/mol
LogP9.48
Rot. Bonds25

About [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate

[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate (PubChem CID 102122168) has the molecular formula C56H59F3O13S and a molecular weight of 1029.14 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
PubChem CID102122168
Molecular FormulaC56H59F3O13S
Molecular Weight1029.14 g/mol
Exact Mass1028.36
IUPAC Name[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OS(=O)(=O)C(F)(F)F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C56H59F3O13S/c1-62-54-52(68-37-45-30-18-7-19-31-45)51(67-36-44-28-16-6-17-29-44)49(47(69-54)39-64-33-41-22-10-3-11-23-41)71-55-53(72-73(60,61)56(57,58)59)50(66-35-43-26-14-5-15-27-43)48(65-34-42-24-12-4-13-25-42)46(70-55)38-63-32-40-20-8-2-9-21-40/h2-31,46-55H,32-39H2,1H3/t46-,47-,48-,49-,50+,51+,52-,53-,54+,55+/m1/s1
InChIKeyXXVNLNKCQWGCGG-XMFQCKQGSA-N
XLogP9.48
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.14
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 71313916
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3S,4S,5R,6S)-2-(iodomethyl)-6-methoxy-4,5-bis(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 10079675
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
(2R,3R,5R,6S)-2-[[(3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-(trifluoromethyl)oxan-2-yl]oxymethyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 175999132
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10843659
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
(2S,3R,4R,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]peroxyoxane
CID 100959674
(2R,3R,4S,5R,6R)-2-methoxy-3-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101143250

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate (CID 102122168) is [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OS(=O)(=O)C(F)(F)F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate?
The InChIKey is XXVNLNKCQWGCGG-XMFQCKQGSA-N. The full InChI is InChI=1S/C56H59F3O13S/c1-62-54-52(68-37-45-30-18-7-19-31-45)51(67-36-44-28-16-6-17-29-44)49(47(69-54)39-64-33-41-22-10-3-11-23-41)71-55-53(72-73(60,61)56(57,58)59)50(66-35-43-26-14-5-15-27-43)48(65-34-42-24-12-4-13-25-42)46(70-55)38-63-32-40-20-8-2-9-21-40/h2-31,46-55H,32-39H2,1H3/t46-,47-,48-,49-,50+,51+,52-,53-,54+,55+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate?
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate has a molecular weight of 1029.14 g/mol, XLogP of 9.48, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 102122168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).