[(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate

C18H33F3O8SSi2 — CID 11763087

IUPAC[(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2OC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C18H33F3O8SSi2/c1-10(2)31(11(3)4)25-9-14-15(28-32(29-31,12(5)6)13(7)8)16(17(22)26-14)27-30(23,24)18(19,20)21/h10-16H,9H2,1-8H3/t14-,15+,16+/m1/s1
InChIKeyAPSFJONTDVWGDM-PMPSAXMXSA-N
MW522.69 g/mol
LogP4.10
Rot. Bonds6

About [(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate

[(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate (PubChem CID 11763087) has the molecular formula C18H33F3O8SSi2 and a molecular weight of 522.69 g/mol. Its IUPAC name is [(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate
PubChem CID11763087
Molecular FormulaC18H33F3O8SSi2
Molecular Weight522.69 g/mol
Exact Mass522.14
IUPAC Name[(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2OC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C18H33F3O8SSi2/c1-10(2)31(11(3)4)25-9-14-15(28-32(29-31,12(5)6)13(7)8)16(17(22)26-14)27-30(23,24)18(19,20)21/h10-16H,9H2,1-8H3/t14-,15+,16+/m1/s1
InChIKeyAPSFJONTDVWGDM-PMPSAXMXSA-N
XLogP4.10
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate?
The IUPAC name of [(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate (CID 11763087) is [(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate is CC(C)[Si]1(C(C)C)OC[C@H]2OC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of [(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate?
The InChIKey is APSFJONTDVWGDM-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H33F3O8SSi2/c1-10(2)31(11(3)4)25-9-14-15(28-32(29-31,12(5)6)13(7)8)16(17(22)26-14)27-30(23,24)18(19,20)21/h10-16H,9H2,1-8H3/t14-,15+,16+/m1/s1.
What are the key properties of [(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate?
[(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate has a molecular weight of 522.69 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9S,9aS)-8-oxo-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11763087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).