[(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate

C26H33F3O6SSi — CID 10886218

IUPAC[(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H]1O[C@@H]2CCCO[C@@H]2C[C@H]1OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33F3O6SSi/c1-25(2,3)37(19-11-6-4-7-12-19,20-13-8-5-9-14-20)33-18-24-23(35-36(30,31)26(27,28)29)17-22-21(34-24)15-10-16-32-22/h4-9,11-14,21-24H,10,15-18H2,1-3H3/t21-,22-,23-,24+/m1/s1
InChIKeyKKULYRQZUQXCPN-YCAMKHIRSA-N
MW558.69 g/mol
LogP4.13
Rot. Bonds7

About [(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate

[(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate (PubChem CID 10886218) has the molecular formula C26H33F3O6SSi and a molecular weight of 558.69 g/mol. Its IUPAC name is [(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate
PubChem CID10886218
Molecular FormulaC26H33F3O6SSi
Molecular Weight558.69 g/mol
Exact Mass558.17
IUPAC Name[(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H]1O[C@@H]2CCCO[C@@H]2C[C@H]1OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H33F3O6SSi/c1-25(2,3)37(19-11-6-4-7-12-19,20-13-8-5-9-14-20)33-18-24-23(35-36(30,31)26(27,28)29)17-22-21(34-24)15-10-16-32-22/h4-9,11-14,21-24H,10,15-18H2,1-3H3/t21-,22-,23-,24+/m1/s1
InChIKeyKKULYRQZUQXCPN-YCAMKHIRSA-N
XLogP4.13
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 ≤ 54.13
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate (CID 10886218) is [(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate is CC(C)(C)[Si](OC[C@@H]1O[C@@H]2CCCO[C@@H]2C[C@H]1OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate?
The InChIKey is KKULYRQZUQXCPN-YCAMKHIRSA-N. The full InChI is InChI=1S/C26H33F3O6SSi/c1-25(2,3)37(19-11-6-4-7-12-19,20-13-8-5-9-14-20)33-18-24-23(35-36(30,31)26(27,28)29)17-22-21(34-24)15-10-16-32-22/h4-9,11-14,21-24H,10,15-18H2,1-3H3/t21-,22-,23-,24+/m1/s1.
What are the key properties of [(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate?
[(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate has a molecular weight of 558.69 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aR,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10886218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).