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

C19H23F3O8S — CID 58060711

IUPAC[(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H23F3O8S/c1-18(2,3)17(23)28-13-10-26-12-9-27-16(11-7-5-4-6-8-11)29-14(12)15(13)30-31(24,25)19(20,21)22/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14?,15-,16-/m1/s1
InChIKeyFGQJNHVUTKWKQY-GZNJTBKBSA-N
MW468.45 g/mol
LogP2.69
Rot. Bonds4

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

[(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate (PubChem CID 58060711) has the molecular formula C19H23F3O8S and a molecular weight of 468.45 g/mol. Its IUPAC name is [(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
PubChem CID58060711
Molecular FormulaC19H23F3O8S
Molecular Weight468.45 g/mol
Exact Mass468.11
IUPAC Name[(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H23F3O8S/c1-18(2,3)17(23)28-13-10-26-12-9-27-16(11-7-5-4-6-8-11)29-14(12)15(13)30-31(24,25)19(20,21)22/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14?,15-,16-/m1/s1
InChIKeyFGQJNHVUTKWKQY-GZNJTBKBSA-N
XLogP2.69
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.69
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate (CID 58060711) is [(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)OC2[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The InChIKey is FGQJNHVUTKWKQY-GZNJTBKBSA-N. The full InChI is InChI=1S/C19H23F3O8S/c1-18(2,3)17(23)28-13-10-26-12-9-27-16(11-7-5-4-6-8-11)29-14(12)15(13)30-31(24,25)19(20,21)22/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14?,15-,16-/m1/s1.
What are the key properties of [(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
[(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate has a molecular weight of 468.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,7S,8R)-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58060711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).