[(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate

C25H31F3O7SSi — CID 72707692

IUPAC[(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2O1
InChIInChI=1S/C25H31F3O7SSi/c1-23(2,3)37(17-12-8-6-9-13-17,18-14-10-7-11-15-18)31-16-19-20(35-36(29,30)25(26,27)28)21-22(32-19)34-24(4,5)33-21/h6-15,19-22H,16H2,1-5H3/t19-,20+,21+,22+/m1/s1
InChIKeyGRDFFXAVCOTVTG-MLNNCEHLSA-N
MW560.66 g/mol
LogP3.67
Rot. Bonds7

About [(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate

[(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate (PubChem CID 72707692) has the molecular formula C25H31F3O7SSi and a molecular weight of 560.66 g/mol. Its IUPAC name is [(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
PubChem CID72707692
Molecular FormulaC25H31F3O7SSi
Molecular Weight560.66 g/mol
Exact Mass560.15
IUPAC Name[(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2O1
InChIInChI=1S/C25H31F3O7SSi/c1-23(2,3)37(17-12-8-6-9-13-17,18-14-10-7-11-15-18)31-16-19-20(35-36(29,30)25(26,27)28)21-22(32-19)34-24(4,5)33-21/h6-15,19-22H,16H2,1-5H3/t19-,20+,21+,22+/m1/s1
InChIKeyGRDFFXAVCOTVTG-MLNNCEHLSA-N
XLogP3.67
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate (CID 72707692) is [(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate is CC1(C)O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2O1.
What is the InChIKey of [(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
The InChIKey is GRDFFXAVCOTVTG-MLNNCEHLSA-N. The full InChI is InChI=1S/C25H31F3O7SSi/c1-23(2,3)37(17-12-8-6-9-13-17,18-14-10-7-11-15-18)31-16-19-20(35-36(29,30)25(26,27)28)21-22(32-19)34-24(4,5)33-21/h6-15,19-22H,16H2,1-5H3/t19-,20+,21+,22+/m1/s1.
What are the key properties of [(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate?
[(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate has a molecular weight of 560.66 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 72707692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).