[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate

C35H41F3O5SSi — CID 11505660

IUPAC[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H41F3O5SSi/c1-33(2,3)45(4,5)43-32-22-25-21-29(42-44(39,40)35(36,37)38)23-30(25)31(32)24-41-34(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-21,25,30-32H,22-24H2,1-5H3/t25-,30-,31+,32+/m0/s1
InChIKeySCCNWLSVHAKCAA-SPJMRJSYSA-N
MW658.86 g/mol
LogP8.79
Rot. Bonds10

About [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate

[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate (PubChem CID 11505660) has the molecular formula C35H41F3O5SSi and a molecular weight of 658.86 g/mol. Its IUPAC name is [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
PubChem CID11505660
Molecular FormulaC35H41F3O5SSi
Molecular Weight658.86 g/mol
Exact Mass658.24
IUPAC Name[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H41F3O5SSi/c1-33(2,3)45(4,5)43-32-22-25-21-29(42-44(39,40)35(36,37)38)23-30(25)31(32)24-41-34(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-21,25,30-32H,22-24H2,1-5H3/t25-,30-,31+,32+/m0/s1
InChIKeySCCNWLSVHAKCAA-SPJMRJSYSA-N
XLogP8.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.86
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate (CID 11505660) is [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]2[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate?
The InChIKey is SCCNWLSVHAKCAA-SPJMRJSYSA-N. The full InChI is InChI=1S/C35H41F3O5SSi/c1-33(2,3)45(4,5)43-32-22-25-21-29(42-44(39,40)35(36,37)38)23-30(25)31(32)24-41-34(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-21,25,30-32H,22-24H2,1-5H3/t25-,30-,31+,32+/m0/s1.
What are the key properties of [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate?
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate has a molecular weight of 658.86 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-(trityloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11505660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).