[(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate

C13H11F3O8S — CID 134880353

IUPAC[(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESO=C1OC2CO[C@H](c3ccccc3)O[C@]2(O)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3O8S/c14-13(15,16)25(19,20)24-9-10(17)22-8-6-21-11(23-12(8,9)18)7-4-2-1-3-5-7/h1-5,8-9,11,18H,6H2/t8?,9-,11-,12-/m0/s1
InChIKeyGLGMTABEGJWWSU-BNCMJVKFSA-N
MW384.28 g/mol
LogP0.58
Rot. Bonds3

About [(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate

[(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (PubChem CID 134880353) has the molecular formula C13H11F3O8S and a molecular weight of 384.28 g/mol. Its IUPAC name is [(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
PubChem CID134880353
Molecular FormulaC13H11F3O8S
Molecular Weight384.28 g/mol
Exact Mass384.01
IUPAC Name[(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESO=C1OC2CO[C@H](c3ccccc3)O[C@]2(O)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3O8S/c14-13(15,16)25(19,20)24-9-10(17)22-8-6-21-11(23-12(8,9)18)7-4-2-1-3-5-7/h1-5,8-9,11,18H,6H2/t8?,9-,11-,12-/m0/s1
InChIKeyGLGMTABEGJWWSU-BNCMJVKFSA-N
XLogP0.58
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 50.58
H-Bond Donors ≤ 51
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 [(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(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) is [(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is O=C1OC2CO[C@H](c3ccccc3)O[C@]2(O)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The InChIKey is GLGMTABEGJWWSU-BNCMJVKFSA-N. The full InChI is InChI=1S/C13H11F3O8S/c14-13(15,16)25(19,20)24-9-10(17)22-8-6-21-11(23-12(8,9)18)7-4-2-1-3-5-7/h1-5,8-9,11,18H,6H2/t8?,9-,11-,12-/m0/s1.
What are the key properties of [(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
[(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate has a molecular weight of 384.28 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7R,7aS)-7a-hydroxy-6-oxo-2-phenyl-4a,7-dihydro-4H-furo[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134880353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).