[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate

C26H35F3O6SSi — CID 134970303

IUPAC[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@H](COS(=O)(=O)C(F)(F)F)C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C26H35F3O6SSi/c1-24(2,3)37(22-12-8-6-9-13-22,23-14-10-7-11-15-23)33-17-16-20-18-21(35-25(4,5)34-20)19-32-36(30,31)26(27,28)29/h6-15,20-21H,16-19H2,1-5H3/t20-,21-/m0/s1
InChIKeyWQDOSFHEZIQZHT-SFTDATJTSA-N
MW560.71 g/mol
LogP4.73
Rot. Bonds9

About [(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate

[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate (PubChem CID 134970303) has the molecular formula C26H35F3O6SSi and a molecular weight of 560.71 g/mol. Its IUPAC name is [(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate
PubChem CID134970303
Molecular FormulaC26H35F3O6SSi
Molecular Weight560.71 g/mol
Exact Mass560.19
IUPAC Name[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@H](COS(=O)(=O)C(F)(F)F)C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C26H35F3O6SSi/c1-24(2,3)37(22-12-8-6-9-13-22,23-14-10-7-11-15-23)33-17-16-20-18-21(35-25(4,5)34-20)19-32-36(30,31)26(27,28)29/h6-15,20-21H,16-19H2,1-5H3/t20-,21-/m0/s1
InChIKeyWQDOSFHEZIQZHT-SFTDATJTSA-N
XLogP4.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] trifluoromethanesulfonate
CID 13833866
[(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate
CID 10886218
[(1S)-1-[(2R,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 11006216
[(2R,3S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyloxolan-3-yl] trifluoromethanesulfonate
CID 145945207
tert-butyl-diphenyl-[(2R)-10,10,10-trifluoro-1-(oxan-2-yloxy)dec-4-en-2-yl]oxysilane
CID 67913893
Trifluoro-methanesulfonic acid (4R,5S)-5-[2-(tert-butyl-diphenyl-silanyloxy)-ethyl]-2,2-dimethyl-[1,3]dioxolan-4-ylmethyl ester
CID 86672800
[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] trifluoromethanesulfonate
CID 152735633
[2-[5-[[Tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] trifluoromethanesulfonate
CID 163240159
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate
CID 175076089
[2-[5-[[Tert-butyl(diphenyl)silyl]oxymethyl]-1,4-dioxan-2-yl]-2,2-difluoroethyl] methanesulfonate
CID 175459290
tert-butyl-diphenyl-[(3S)-3-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxyhex-5-enoxy]silane
CID 138981354
[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
CID 10918744

Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate (CID 134970303) is [(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate is CC1(C)O[C@H](COS(=O)(=O)C(F)(F)F)C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate?
The InChIKey is WQDOSFHEZIQZHT-SFTDATJTSA-N. The full InChI is InChI=1S/C26H35F3O6SSi/c1-24(2,3)37(22-12-8-6-9-13-22,23-14-10-7-11-15-23)33-17-16-20-18-21(35-25(4,5)34-20)19-32-36(30,31)26(27,28)29/h6-15,20-21H,16-19H2,1-5H3/t20-,21-/m0/s1.
What are the key properties of [(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate?
[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate has a molecular weight of 560.71 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 134970303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).