[(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

C26H33F3O6SSi — CID 152735633

IUPAC[(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
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2O1
InChIInChI=1S/C26H33F3O6SSi/c1-24(2,3)37(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-17-18-16-21(35-36(30,31)26(27,28)29)23-22(18)33-25(4,5)34-23/h6-15,18,21-23H,16-17H2,1-5H3/t18-,21+,22-,23+/m1/s1
InChIKeyZYNSRUAYOKBMTG-MSYGRNIXSA-N
MW558.69 g/mol
LogP4.34
Rot. Bonds7

About [(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

[(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 (PubChem CID 152735633) has the molecular formula C26H33F3O6SSi and a molecular weight of 558.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID152735633
Molecular FormulaC26H33F3O6SSi
Molecular Weight558.69 g/mol
Exact Mass558.17
IUPAC Name[(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
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2O1
InChIInChI=1S/C26H33F3O6SSi/c1-24(2,3)37(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-17-18-16-21(35-36(30,31)26(27,28)29)23-22(18)33-25(4,5)34-23/h6-15,18,21-23H,16-17H2,1-5H3/t18-,21+,22-,23+/m1/s1
InChIKeyZYNSRUAYOKBMTG-MSYGRNIXSA-N
XLogP4.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 54.34
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'}

Analyze [(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 with MolForge

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Related Compounds

[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl trifluoromethanesulfonate
CID 134970303
tert-butyl-[[(1R,4R,7S)-6,6-difluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane
CID 59483115
tert-butyl-[[(1R,4R,7S)-5,5-difluoro-3,7-dimethoxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy]-diphenylsilane
CID 59483259
Trifluoro-methanesulfonic acid (4R,5S)-5-[2-(tert-butyl-diphenyl-silanyloxy)-ethyl]-2,2-dimethyl-[1,3]dioxolan-4-ylmethyl ester
CID 86672800
(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 14018428
(3aS,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 53253957
[(3aR,4R,5S,6aS)-4-[(2-methylpropan-2-yl)oxy]-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 53253959
[(3aR,4S,6S,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate
CID 138976508
[(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
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethyl] trifluoromethanesulfonate
CID 42597619
[(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
2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]ethyl methanesulfonate
CID 12039248

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]2O1.
What is the InChIKey of [(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?
The InChIKey is ZYNSRUAYOKBMTG-MSYGRNIXSA-N. The full InChI is InChI=1S/C26H33F3O6SSi/c1-24(2,3)37(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-17-18-16-21(35-36(30,31)26(27,28)29)23-22(18)33-25(4,5)34-23/h6-15,18,21-23H,16-17H2,1-5H3/t18-,21+,22-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 558.69 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 152735633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).