[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate

C31H35F3O8SSi — CID 10009482

IUPAC[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H35F3O8SSi/c1-30(2,3)44(22-16-10-6-11-17-22,23-18-12-7-13-19-23)42-27-26(41-43(35,36)31(32,33)34)25-24(39-29(27)37-4)20-38-28(40-25)21-14-8-5-9-15-21/h5-19,24-29H,20H2,1-4H3/t24-,25-,26+,27-,28-,29+/m1/s1
InChIKeyQMGWJAZSILOHAD-MRMYXZNTSA-N
MW652.76 g/mol
LogP4.65
Rot. Bonds8

About [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate

[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate (PubChem CID 10009482) has the molecular formula C31H35F3O8SSi and a molecular weight of 652.76 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
PubChem CID10009482
Molecular FormulaC31H35F3O8SSi
Molecular Weight652.76 g/mol
Exact Mass652.18
IUPAC Name[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H35F3O8SSi/c1-30(2,3)44(22-16-10-6-11-17-22,23-18-12-7-13-19-23)42-27-26(41-43(35,36)31(32,33)34)25-24(39-29(27)37-4)20-38-28(40-25)21-14-8-5-9-15-21/h5-19,24-29H,20H2,1-4H3/t24-,25-,26+,27-,28-,29+/m1/s1
InChIKeyQMGWJAZSILOHAD-MRMYXZNTSA-N
XLogP4.65
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.76
LogP ≤ 54.65
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'}

Analyze [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate (CID 10009482) is [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
The InChIKey is QMGWJAZSILOHAD-MRMYXZNTSA-N. The full InChI is InChI=1S/C31H35F3O8SSi/c1-30(2,3)44(22-16-10-6-11-17-22,23-18-12-7-13-19-23)42-27-26(41-43(35,36)31(32,33)34)25-24(39-29(27)37-4)20-38-28(40-25)21-14-8-5-9-15-21/h5-19,24-29H,20H2,1-4H3/t24-,25-,26+,27-,28-,29+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
[(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate has a molecular weight of 652.76 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8S,8aR)-7-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10009482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).