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

C22H23F3O8S — CID 10097621

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

[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate (PubChem CID 10097621) has the molecular formula C22H23F3O8S and a molecular weight of 504.48 g/mol. Its IUPAC name is [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
• PubChem CID: 10097621
• Molecular Formula: C22H23F3O8S
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.11
• IUPAC Name: [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
• SMILES: 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]1OCc1ccccc1
• InChI: InChI=1S/C22H23F3O8S/c1-28-21-19(29-12-14-8-4-2-5-9-14)18(33-34(26,27)22(23,24)25)17-16(31-21)13-30-20(32-17)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16-,17-,18+,19+,20-,21+/m1/s1
• InChIKey: ISXGSRYCSGKVSF-OUCVULTDSA-N
• XLogP: 3.29
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?

The IUPAC name of [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate (CID 10097621) is [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-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,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?

The canonical SMILES for [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-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]1OCc1ccccc1.

What is the InChIKey of [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?

The InChIKey is ISXGSRYCSGKVSF-OUCVULTDSA-N. The full InChI is InChI=1S/C22H23F3O8S/c1-28-21-19(29-12-14-8-4-2-5-9-14)18(33-34(26,27)22(23,24)25)17-16(31-21)13-30-20(32-17)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16-,17-,18+,19+,20-,21+/m1/s1.

What are the key properties of [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?

[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate has a molecular weight of 504.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10097621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).