[(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

C22H21F3O8S2 — CID 118404253

IUPAC[(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCC(=O)OC1[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C22H21F3O8S2/c1-13(26)30-19-18(33-35(27,28)22(23,24)25)17-16(31-21(19)34-15-10-6-3-7-11-15)12-29-20(32-17)14-8-4-2-5-9-14/h2-11,16-21H,12H2,1H3/t16?,17-,18-,19?,20?,21-/m0/s1
InChIKeyBKETZAZSDQACDF-VPEZYPFVSA-N
MW534.53 g/mol
LogP3.78
Rot. Bonds6

About [(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

[(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 118404253) has the molecular formula C22H21F3O8S2 and a molecular weight of 534.53 g/mol. Its IUPAC name is [(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

Compound Name[(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
PubChem CID118404253
Molecular FormulaC22H21F3O8S2
Molecular Weight534.53 g/mol
Exact Mass534.06
IUPAC Name[(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
SMILESCC(=O)OC1[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C22H21F3O8S2/c1-13(26)30-19-18(33-35(27,28)22(23,24)25)17-16(31-21(19)34-15-10-6-3-7-11-15)12-29-20(32-17)14-8-4-2-5-9-14/h2-11,16-21H,12H2,1H3/t16?,17-,18-,19?,20?,21-/m0/s1
InChIKeyBKETZAZSDQACDF-VPEZYPFVSA-N
XLogP3.78
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.53
LogP ≤ 53.78
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'}

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Frequently Asked Questions

What is the IUPAC name of [(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The IUPAC name of [(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (CID 118404253) is [(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.
What is the SMILES notation for [(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The canonical SMILES for [(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is CC(=O)OC1[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1.
What is the InChIKey of [(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
The InChIKey is BKETZAZSDQACDF-VPEZYPFVSA-N. The full InChI is InChI=1S/C22H21F3O8S2/c1-13(26)30-19-18(33-35(27,28)22(23,24)25)17-16(31-21(19)34-15-10-6-3-7-11-15)12-29-20(32-17)14-8-4-2-5-9-14/h2-11,16-21H,12H2,1H3/t16?,17-,18-,19?,20?,21-/m0/s1.
What are the key properties of [(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?
[(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 534.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,8aS)-2-phenyl-6-phenylsulfanyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 118404253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).