[(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate

C14H13F3O7S — CID 134880629

IUPAC[(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESC[C@@H]1O[C@@H](c2ccccc2)O[C@@H]2C1OC(=O)[C@@H]2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F3O7S/c1-7-9-10(23-13(21-7)8-5-3-2-4-6-8)11(12(18)22-9)24-25(19,20)14(15,16)17/h2-7,9-11,13H,1H3/t7-,9?,10+,11+,13+/m0/s1
InChIKeyDGLQTBRPYIBXEN-KXCNZTJFSA-N
MW382.31 g/mol
LogP1.65
Rot. Bonds3

About [(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate

[(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (PubChem CID 134880629) has the molecular formula C14H13F3O7S and a molecular weight of 382.31 g/mol. Its IUPAC name is [(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
PubChem CID134880629
Molecular FormulaC14H13F3O7S
Molecular Weight382.31 g/mol
Exact Mass382.03
IUPAC Name[(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESC[C@@H]1O[C@@H](c2ccccc2)O[C@@H]2C1OC(=O)[C@@H]2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H13F3O7S/c1-7-9-10(23-13(21-7)8-5-3-2-4-6-8)11(12(18)22-9)24-25(19,20)14(15,16)17/h2-7,9-11,13H,1H3/t7-,9?,10+,11+,13+/m0/s1
InChIKeyDGLQTBRPYIBXEN-KXCNZTJFSA-N
XLogP1.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(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) is [(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is C[C@@H]1O[C@@H](c2ccccc2)O[C@@H]2C1OC(=O)[C@@H]2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The InChIKey is DGLQTBRPYIBXEN-KXCNZTJFSA-N. The full InChI is InChI=1S/C14H13F3O7S/c1-7-9-10(23-13(21-7)8-5-3-2-4-6-8)11(12(18)22-9)24-25(19,20)14(15,16)17/h2-7,9-11,13H,1H3/t7-,9?,10+,11+,13+/m0/s1.
What are the key properties of [(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
[(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate has a molecular weight of 382.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,7R,7aR)-4-methyl-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134880629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).