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

C17H21F3O8S — CID 58061976

IUPAC[(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESCOCCO[C@@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2OC[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H21F3O8S/c1-23-7-8-24-14-13(28-29(21,22)17(18,19)20)10-25-12-9-26-16(27-15(12)14)11-5-3-2-4-6-11/h2-6,12-16H,7-10H2,1H3/t12-,13+,14+,15-,16?/m1/s1
InChIKeyWQAPCDHKEZNLDY-RRMRAIHUSA-N
MW442.41 g/mol
LogP1.77
Rot. Bonds7

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

[(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (PubChem CID 58061976) has the molecular formula C17H21F3O8S and a molecular weight of 442.41 g/mol. Its IUPAC name is [(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
PubChem CID58061976
Molecular FormulaC17H21F3O8S
Molecular Weight442.41 g/mol
Exact Mass442.09
IUPAC Name[(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESCOCCO[C@@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2OC[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H21F3O8S/c1-23-7-8-24-14-13(28-29(21,22)17(18,19)20)10-25-12-9-26-16(27-15(12)14)11-5-3-2-4-6-11/h2-6,12-16H,7-10H2,1H3/t12-,13+,14+,15-,16?/m1/s1
InChIKeyWQAPCDHKEZNLDY-RRMRAIHUSA-N
XLogP1.77
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 10097621
[(4aR,6S,7R,8S,8aS)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 132526785
[(4aR,6S,7R,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 132526788
[(2S,4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 71489983
[(4aR,6S,7R,8S,8aR)-2-phenyl-6-prop-2-enoxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 139345702
[(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 11670967
[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 89332534
[(2S,4aR,6R,7R,8S,8aR)-7-methylsulfonyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 99642580
(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
(8S,8aS)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 173382281

Frequently Asked Questions

What is the IUPAC name of [(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (CID 58061976) is [(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is COCCO[C@@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2OC[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The InChIKey is WQAPCDHKEZNLDY-RRMRAIHUSA-N. The full InChI is InChI=1S/C17H21F3O8S/c1-23-7-8-24-14-13(28-29(21,22)17(18,19)20)10-25-12-9-26-16(27-15(12)14)11-5-3-2-4-6-11/h2-6,12-16H,7-10H2,1H3/t12-,13+,14+,15-,16?/m1/s1.
What are the key properties of [(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
[(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate has a molecular weight of 442.41 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7S,8R,8aR)-8-(2-methoxyethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58061976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).