[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate

C26H41F3O7SSi — CID 11227032

IUPAC[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate
SMILESCOc1ccc(COC[C@H](C)C[C@@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)cc1
InChIInChI=1S/C26H41F3O7SSi/c1-19(17-33-18-20-8-10-21(32-5)11-9-20)16-22-12-13-24(36-37(30,31)26(27,28)29)23(35-22)14-15-34-38(6,7)25(2,3)4/h8-11,13,19,22-23H,12,14-18H2,1-7H3/t19-,22+,23-/m1/s1
InChIKeyJOQYKBCGOPTVCA-WTIAFYNJSA-N
MW582.75 g/mol
LogP6.56
Rot. Bonds13

About [(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate

[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate (PubChem CID 11227032) has the molecular formula C26H41F3O7SSi and a molecular weight of 582.75 g/mol. Its IUPAC name is [(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate
PubChem CID11227032
Molecular FormulaC26H41F3O7SSi
Molecular Weight582.75 g/mol
Exact Mass582.23
IUPAC Name[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate
SMILESCOc1ccc(COC[C@H](C)C[C@@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)cc1
InChIInChI=1S/C26H41F3O7SSi/c1-19(17-33-18-20-8-10-21(32-5)11-9-20)16-22-12-13-24(36-37(30,31)26(27,28)29)23(35-22)14-15-34-38(6,7)25(2,3)4/h8-11,13,19,22-23H,12,14-18H2,1-7H3/t19-,22+,23-/m1/s1
InChIKeyJOQYKBCGOPTVCA-WTIAFYNJSA-N
XLogP6.56
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.56
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

p-Anisyl triflate
CID 22244911
[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl trifluoromethanesulfonate
CID 10952961
tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane
CID 11071453
[3-[Tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 11858935
(p-Anisyl)silyl triflate
CID 129693885
(3-Phenylmethoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 132503973
[2,2-Difluoro-1,3-bis[(4-methoxyphenyl)methoxymethyl]cyclopropyl]-trimethylsilane
CID 134931614
[(3Z)-5-[(4-methoxyphenyl)methoxy]penta-1,3-dien-3-yl] trifluoromethanesulfonate
CID 134948143
[6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 154711569
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate
CID 166445131
ethenyl-[(4R,5S)-5-[(Z,3S)-1-iodopent-1-en-3-yl]oxy-7-[(4-methoxyphenyl)methoxy]hept-1-en-4-yl]oxy-dimethylsilane
CID 11410168
(6R)-6-[(1S)-1-[(Z,3S)-1-iodopent-1-en-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-5,6-dihydrooxasiline
CID 11477851

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate (CID 11227032) is [(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate is COc1ccc(COC[C@H](C)C[C@@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)cc1.
What is the InChIKey of [(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate?
The InChIKey is JOQYKBCGOPTVCA-WTIAFYNJSA-N. The full InChI is InChI=1S/C26H41F3O7SSi/c1-19(17-33-18-20-8-10-21(32-5)11-9-20)16-22-12-13-24(36-37(30,31)26(27,28)29)23(35-22)14-15-34-38(6,7)25(2,3)4/h8-11,13,19,22-23H,12,14-18H2,1-7H3/t19-,22+,23-/m1/s1.
What are the key properties of [(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate?
[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate has a molecular weight of 582.75 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11227032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).