[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate

C17H21FO8S — CID 89349100

IUPAC[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
SMILESCC1(C)O[C@H]2O[C@@H]([C@@H](COC(=O)c3ccccc3)OS(C)(=O)=O)[C@H](F)[C@H]2O1
InChIInChI=1S/C17H21FO8S/c1-17(2)24-14-12(18)13(23-16(14)25-17)11(26-27(3,20)21)9-22-15(19)10-7-5-4-6-8-10/h4-8,11-14,16H,9H2,1-3H3/t11-,12+,13+,14-,16-/m1/s1
InChIKeyUXPJIYTVRYLMOG-WZYWGQKZSA-N
MW404.41 g/mol
LogP1.40
Rot. Bonds6

About [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate

[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate (PubChem CID 89349100) has the molecular formula C17H21FO8S and a molecular weight of 404.41 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
PubChem CID89349100
Molecular FormulaC17H21FO8S
Molecular Weight404.41 g/mol
Exact Mass404.09
IUPAC Name[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
SMILESCC1(C)O[C@H]2O[C@@H]([C@@H](COC(=O)c3ccccc3)OS(C)(=O)=O)[C@H](F)[C@H]2O1
InChIInChI=1S/C17H21FO8S/c1-17(2)24-14-12(18)13(23-16(14)25-17)11(26-27(3,20)21)9-22-15(19)10-7-5-4-6-8-10/h4-8,11-14,16H,9H2,1-3H3/t11-,12+,13+,14-,16-/m1/s1
InChIKeyUXPJIYTVRYLMOG-WZYWGQKZSA-N
XLogP1.40
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate?
The IUPAC name of [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate (CID 89349100) is [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate.
What is the SMILES notation for [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate?
The canonical SMILES for [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate is CC1(C)O[C@H]2O[C@@H]([C@@H](COC(=O)c3ccccc3)OS(C)(=O)=O)[C@H](F)[C@H]2O1.
What is the InChIKey of [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate?
The InChIKey is UXPJIYTVRYLMOG-WZYWGQKZSA-N. The full InChI is InChI=1S/C17H21FO8S/c1-17(2)24-14-12(18)13(23-16(14)25-17)11(26-27(3,20)21)9-22-15(19)10-7-5-4-6-8-10/h4-8,11-14,16H,9H2,1-3H3/t11-,12+,13+,14-,16-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate?
[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate has a molecular weight of 404.41 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate is sourced from PubChem (CID 89349100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).