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

C16H16F6O9S2 — CID 58060812

IUPAC[(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F6O9S2/c1-8-11(30-32(23,24)15(17,18)19)13(31-33(25,26)16(20,21)22)12-10(28-8)7-27-14(29-12)9-5-3-2-4-6-9/h2-6,8,10-14H,7H2,1H3/t8-,10+,11-,12+,13+,14+/m0/s1
InChIKeyLLAVZGINFWGVJF-SGAOITPFSA-N
MW530.42 g/mol
LogP2.36
Rot. Bonds5

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

[(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (PubChem CID 58060812) has the molecular formula C16H16F6O9S2 and a molecular weight of 530.42 g/mol. Its IUPAC name is [(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
PubChem CID58060812
Molecular FormulaC16H16F6O9S2
Molecular Weight530.42 g/mol
Exact Mass530.01
IUPAC Name[(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESC[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16F6O9S2/c1-8-11(30-32(23,24)15(17,18)19)13(31-33(25,26)16(20,21)22)12-10(28-8)7-27-14(29-12)9-5-3-2-4-6-9/h2-6,8,10-14H,7H2,1H3/t8-,10+,11-,12+,13+,14+/m0/s1
InChIKeyLLAVZGINFWGVJF-SGAOITPFSA-N
XLogP2.36
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (CID 58060812) is [(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is C[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The InChIKey is LLAVZGINFWGVJF-SGAOITPFSA-N. The full InChI is InChI=1S/C16H16F6O9S2/c1-8-11(30-32(23,24)15(17,18)19)13(31-33(25,26)16(20,21)22)12-10(28-8)7-27-14(29-12)9-5-3-2-4-6-9/h2-6,8,10-14H,7H2,1H3/t8-,10+,11-,12+,13+,14+/m0/s1.
What are the key properties of [(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
[(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate has a molecular weight of 530.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7S,8S,8aR)-6-methyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58060812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).