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

C16H19F3O8S — CID 102116079

IUPAC[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
SMILESCO[C@@H]1[C@H](OC)[C@@H](OS(=O)(=O)C(F)(F)F)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C16H19F3O8S/c1-22-12-11-10(8-24-14(26-11)9-6-4-3-5-7-9)25-15(13(12)23-2)27-28(20,21)16(17,18)19/h3-7,10-15H,8H2,1-2H3/t10-,11-,12+,13+,14?,15-/m1/s1
InChIKeyZEIVYVOUYMKXRU-WOXVELEUSA-N
MW428.38 g/mol
LogP1.72
Rot. Bonds5

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

[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate (PubChem CID 102116079) has the molecular formula C16H19F3O8S and a molecular weight of 428.38 g/mol. Its IUPAC name is [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
PubChem CID102116079
Molecular FormulaC16H19F3O8S
Molecular Weight428.38 g/mol
Exact Mass428.08
IUPAC Name[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
SMILESCO[C@@H]1[C@H](OC)[C@@H](OS(=O)(=O)C(F)(F)F)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C16H19F3O8S/c1-22-12-11-10(8-24-14(26-11)9-6-4-3-5-7-9)25-15(13(12)23-2)27-28(20,21)16(17,18)19/h3-7,10-15H,8H2,1-2H3/t10-,11-,12+,13+,14?,15-/m1/s1
InChIKeyZEIVYVOUYMKXRU-WOXVELEUSA-N
XLogP1.72
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate (CID 102116079) is [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate is CO[C@@H]1[C@H](OC)[C@@H](OS(=O)(=O)C(F)(F)F)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate?
The InChIKey is ZEIVYVOUYMKXRU-WOXVELEUSA-N. The full InChI is InChI=1S/C16H19F3O8S/c1-22-12-11-10(8-24-14(26-11)9-6-4-3-5-7-9)25-15(13(12)23-2)27-28(20,21)16(17,18)19/h3-7,10-15H,8H2,1-2H3/t10-,11-,12+,13+,14?,15-/m1/s1.
What are the key properties of [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate?
[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate has a molecular weight of 428.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 102116079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).