[(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate

C13H11F3O7S — CID 11474107

IUPAC[(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
SMILESO=C1OC[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3O7S/c14-13(15,16)24(18,19)23-10-9-8(6-20-11(10)17)21-12(22-9)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9-,10-,12-/m1/s1
InChIKeyCQTSKCCAINXKOS-DNRKLUKYSA-N
MW368.29 g/mol
LogP1.26
Rot. Bonds3

About [(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate

[(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate (PubChem CID 11474107) has the molecular formula C13H11F3O7S and a molecular weight of 368.29 g/mol. Its IUPAC name is [(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
PubChem CID11474107
Molecular FormulaC13H11F3O7S
Molecular Weight368.29 g/mol
Exact Mass368.02
IUPAC Name[(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
SMILESO=C1OC[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3O7S/c14-13(15,16)24(18,19)23-10-9-8(6-20-11(10)17)21-12(22-9)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9-,10-,12-/m1/s1
InChIKeyCQTSKCCAINXKOS-DNRKLUKYSA-N
XLogP1.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(6-Oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl) trifluoromethanesulfonate
CID 13890360
[(3R,4S,5R)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759554
[(3R,4R,5R)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759555
[(3S,4R,5R)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759556
[(3R,4R,5S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 14759557
[(2S,4aR,7R,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 21594575
[(2R,4S,4aS,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 21601347
[(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 134880353
[(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 134880629
dibenzyl (2S)-2-(trifluoromethylsulfonyloxy)butanedioate
CID 13388933
[(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 14654082
5,5-Dimethyl-2-(1-trifluoromethanesulfonyloxy-ethyl)-[1,4]dioxane-2-carboxylic acid benzyl ester
CID 86706169

Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate (CID 11474107) is [(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate is O=C1OC[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The InChIKey is CQTSKCCAINXKOS-DNRKLUKYSA-N. The full InChI is InChI=1S/C13H11F3O7S/c14-13(15,16)24(18,19)23-10-9-8(6-20-11(10)17)21-12(22-9)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9-,10-,12-/m1/s1.
What are the key properties of [(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
[(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate has a molecular weight of 368.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,7R,7aR)-6-oxo-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11474107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).