methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate

C11H15F3O8S — CID 101253088

IUPACmethyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H15F3O8S/c1-10(2)19-4-5-6(21-10)7(8(20-5)9(15)18-3)22-23(16,17)11(12,13)14/h5-8H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1
InChIKeySEYBNJOVPYTOBZ-CWKFCGSDSA-N
MW364.29 g/mol
LogP0.31
Rot. Bonds3

About methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate

methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate (PubChem CID 101253088) has the molecular formula C11H15F3O8S and a molecular weight of 364.29 g/mol. Its IUPAC name is methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate
PubChem CID101253088
Molecular FormulaC11H15F3O8S
Molecular Weight364.29 g/mol
Exact Mass364.04
IUPAC Namemethyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H15F3O8S/c1-10(2)19-4-5-6(21-10)7(8(20-5)9(15)18-3)22-23(16,17)11(12,13)14/h5-8H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1
InChIKeySEYBNJOVPYTOBZ-CWKFCGSDSA-N
XLogP0.31
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 50.31
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 methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate?
The IUPAC name of methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate (CID 101253088) is methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate.
What is the SMILES notation for methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate?
The canonical SMILES for methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate is COC(=O)[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate?
The InChIKey is SEYBNJOVPYTOBZ-CWKFCGSDSA-N. The full InChI is InChI=1S/C11H15F3O8S/c1-10(2)19-4-5-6(21-10)7(8(20-5)9(15)18-3)22-23(16,17)11(12,13)14/h5-8H,4H2,1-3H3/t5-,6+,7-,8+/m1/s1.
What are the key properties of methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate?
methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate has a molecular weight of 364.29 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6S,7R,7aS)-2,2-dimethyl-7-(trifluoromethylsulfonyloxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylate is sourced from PubChem (CID 101253088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).