[(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate

C10H15F3O6S — CID 11162981

IUPAC[(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate
SMILESC[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C10H15F3O6S/c1-5(19-20(14,15)10(11,12)13)6-4-7-8(16-6)18-9(2,3)17-7/h5-8H,4H2,1-3H3/t5-,6+,7-,8-/m1/s1
InChIKeyBZDITVALQLOTMG-ULAWRXDQSA-N
MW320.29 g/mol
LogP1.51
Rot. Bonds3

About [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate

[(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate (PubChem CID 11162981) has the molecular formula C10H15F3O6S and a molecular weight of 320.29 g/mol. Its IUPAC name is [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate
PubChem CID11162981
Molecular FormulaC10H15F3O6S
Molecular Weight320.29 g/mol
Exact Mass320.05
IUPAC Name[(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate
SMILESC[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C10H15F3O6S/c1-5(19-20(14,15)10(11,12)13)6-4-7-8(16-6)18-9(2,3)17-7/h5-8H,4H2,1-3H3/t5-,6+,7-,8-/m1/s1
InChIKeyBZDITVALQLOTMG-ULAWRXDQSA-N
XLogP1.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate with MolForge

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Related Compounds

2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid
CID 71154280
(3aR,5S,6aR)-5-[(2R)-1-fluoropropan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 157100750
(3S)-3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethylpentanoic acid
CID 138675121
1-[(3aR,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 163503532
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol
CID 118198785
[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate
CID 166173113
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol
CID 155383256
[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 15736637
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(ethylamino)ethanol
CID 160975367
[(3aR,5R,6aS)-5-(dideuteriomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
CID 91148888
(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxamide
CID 130765029
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethanol
CID 91009900

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate (CID 11162981) is [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate is C[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate?
The InChIKey is BZDITVALQLOTMG-ULAWRXDQSA-N. The full InChI is InChI=1S/C10H15F3O6S/c1-5(19-20(14,15)10(11,12)13)6-4-7-8(16-6)18-9(2,3)17-7/h5-8H,4H2,1-3H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate?
[(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate has a molecular weight of 320.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 11162981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).