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

C22H21F3O9S — CID 139054727

IUPAC[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H21F3O9S/c1-29-21-18(34-35(27,28)22(23,24)25)17(32-19(26)13-8-4-2-5-9-13)16-15(31-21)12-30-20(33-16)14-10-6-3-7-11-14/h2-11,15-18,20-21H,12H2,1H3/t15-,16-,17+,18+,20-,21+/m1/s1
InChIKeyRZKSELVGZMHOQJ-CYGZGYCASA-N
MW518.46 g/mol
LogP2.93
Rot. Bonds6

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

[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (PubChem CID 139054727) has the molecular formula C22H21F3O9S and a molecular weight of 518.46 g/mol. Its IUPAC name is [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

Molecular Properties

Compound Name[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
PubChem CID139054727
Molecular FormulaC22H21F3O9S
Molecular Weight518.46 g/mol
Exact Mass518.09
IUPAC Name[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H21F3O9S/c1-29-21-18(34-35(27,28)22(23,24)25)17(32-19(26)13-8-4-2-5-9-13)16-15(31-21)12-30-20(33-16)14-10-6-3-7-11-14/h2-11,15-18,20-21H,12H2,1H3/t15-,16-,17+,18+,20-,21+/m1/s1
InChIKeyRZKSELVGZMHOQJ-CYGZGYCASA-N
XLogP2.93
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.93
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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Related Compounds

(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 14094513
[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-methylsulfonyloxyoxan-2-yl]methyl benzoate
CID 137645729
[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate
CID 137654136
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-(trifluoromethyl)benzoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-(trifluoromethyl)benzoate
CID 156013196
Bz(-6)Glc(b1-6)Glc(b)-O-Bn
CID 73346132
Bz(-6)Glc(b1-6)Glc(b)-O-Bz
CID 73355242
methyl 2,3,4,6-tetra-O-benzoyl-alpha-d-galacto-pyranoside
CID 13846495
Bz(-4)Xyl(b1-2)Glc(b)-O-Bz
CID 162997602
Methyl 2,3,6-Tri-O-benzoyl-alpha-D-galactopyranoside
CID 10929259
Methyl 2,3,6-tri-O-benzoyl-4-deoxy-4-fluoro-alpha-D-glucopyranoside
CID 23236147
2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate
CID 10950541
(7-Benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) benzoate
CID 236436

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The IUPAC name of [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (CID 139054727) is [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.
What is the SMILES notation for [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The canonical SMILES for [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The InChIKey is RZKSELVGZMHOQJ-CYGZGYCASA-N. The full InChI is InChI=1S/C22H21F3O9S/c1-29-21-18(34-35(27,28)22(23,24)25)17(32-19(26)13-8-4-2-5-9-13)16-15(31-21)12-30-20(33-16)14-10-6-3-7-11-14/h2-11,15-18,20-21H,12H2,1H3/t15-,16-,17+,18+,20-,21+/m1/s1.
What are the key properties of [(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate has a molecular weight of 518.46 g/mol, XLogP of 2.93, 6 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-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is sourced from PubChem (CID 139054727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).