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

C28H27F3O8S — CID 134937819

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

[(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate (PubChem CID 134937819) has the molecular formula C28H27F3O8S and a molecular weight of 580.58 g/mol. Its IUPAC name is [(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
• PubChem CID: 134937819
• Molecular Formula: C28H27F3O8S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.14
• IUPAC Name: [(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C28H27F3O8S/c29-28(30,31)40(32,33)39-27-25(35-17-20-12-6-2-7-13-20)24(34-16-19-10-4-1-5-11-19)23-22(37-27)18-36-26(38-23)21-14-8-3-9-15-21/h1-15,22-27H,16-18H2/t22-,23-,24+,25+,26-,27-/m1/s1
• InChIKey: BJFHTRUXVOCTBM-HPRPSTAPSA-N
• XLogP: 4.86
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	4.86
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,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate?

The IUPAC name of [(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate (CID 134937819) is [(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate.

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

The canonical SMILES for [(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate is O=S(=O)(O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(F)(F)F.

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

The InChIKey is BJFHTRUXVOCTBM-HPRPSTAPSA-N. The full InChI is InChI=1S/C28H27F3O8S/c29-28(30,31)40(32,33)39-27-25(35-17-20-12-6-2-7-13-20)24(34-16-19-10-4-1-5-11-19)23-22(37-27)18-36-26(38-23)21-14-8-3-9-15-21/h1-15,22-27H,16-18H2/t22-,23-,24+,25+,26-,27-/m1/s1.

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

[(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate has a molecular weight of 580.58 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134937819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).