[(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate

C19H33F3O6SSi — CID 101385416

IUPAC[(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2[C@@H](OS(=O)(=O)C(F)(F)F)C[C@@]3(CCC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C19H33F3O6SSi/c1-16(2,3)30(6,7)28-13-9-8-10-18(13)11-12(27-29(23,24)19(20,21)22)14-15(18)26-17(4,5)25-14/h12-15H,8-11H2,1-7H3/t12-,13-,14-,15-,18+/m0/s1
InChIKeyPENZDXGBZPXIJH-QHLBIMPKSA-N
MW474.61 g/mol
LogP4.71
Rot. Bonds4

About [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate

[(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate (PubChem CID 101385416) has the molecular formula C19H33F3O6SSi and a molecular weight of 474.61 g/mol. Its IUPAC name is [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate
PubChem CID101385416
Molecular FormulaC19H33F3O6SSi
Molecular Weight474.61 g/mol
Exact Mass474.17
IUPAC Name[(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2[C@@H](OS(=O)(=O)C(F)(F)F)C[C@@]3(CCC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C19H33F3O6SSi/c1-16(2,3)30(6,7)28-13-9-8-10-18(13)11-12(27-29(23,24)19(20,21)22)14-15(18)26-17(4,5)25-14/h12-15H,8-11H2,1-7H3/t12-,13-,14-,15-,18+/m0/s1
InChIKeyPENZDXGBZPXIJH-QHLBIMPKSA-N
XLogP4.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.71
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 [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate (CID 101385416) is [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate is CC1(C)O[C@H]2[C@@H](OS(=O)(=O)C(F)(F)F)C[C@@]3(CCC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate?
The InChIKey is PENZDXGBZPXIJH-QHLBIMPKSA-N. The full InChI is InChI=1S/C19H33F3O6SSi/c1-16(2,3)30(6,7)28-13-9-8-10-18(13)11-12(27-29(23,24)19(20,21)22)14-15(18)26-17(4,5)25-14/h12-15H,8-11H2,1-7H3/t12-,13-,14-,15-,18+/m0/s1.
What are the key properties of [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate?
[(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate has a molecular weight of 474.61 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,3aR,4S,6S,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,1'-cyclopentane]-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 101385416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).