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

C16H17F3O8S — CID 15509721

IUPAC[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C16H17F3O8S/c1-15(2)25-12-11(27-28(21,22)16(17,18)19)10(24-14(12)26-15)8-23-13(20)9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3/t10-,11+,12-,14-/m1/s1
InChIKeyVCVYUEWKLVFSAK-GFQSEFKGSA-N
MW426.37 g/mol
LogP1.95
Rot. Bonds5

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

[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (PubChem CID 15509721) has the molecular formula C16H17F3O8S and a molecular weight of 426.37 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
PubChem CID15509721
Molecular FormulaC16H17F3O8S
Molecular Weight426.37 g/mol
Exact Mass426.06
IUPAC Name[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1
InChIInChI=1S/C16H17F3O8S/c1-15(2)25-12-11(27-28(21,22)16(17,18)19)10(24-14(12)26-15)8-23-13(20)9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3/t10-,11+,12-,14-/m1/s1
InChIKeyVCVYUEWKLVFSAK-GFQSEFKGSA-N
XLogP1.95
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The IUPAC name of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (CID 15509721) is [(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The InChIKey is VCVYUEWKLVFSAK-GFQSEFKGSA-N. The full InChI is InChI=1S/C16H17F3O8S/c1-15(2)25-12-11(27-28(21,22)16(17,18)19)10(24-14(12)26-15)8-23-13(20)9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3/t10-,11+,12-,14-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate has a molecular weight of 426.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is sourced from PubChem (CID 15509721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).