methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate

C11H15F3O8S — CID 10808742

IUPACmethyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H15F3O8S/c1-10(2)21-6-5(4-19-23(16,17)11(12,13)14)20-8(7(6)22-10)9(15)18-3/h5-8H,4H2,1-3H3/t5-,6+,7+,8-/m1/s1
InChIKeyHNDZCCMAKSYFKW-VGRMVHKJSA-N
MW364.29 g/mol
LogP0.31
Rot. Bonds4

About methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate

methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate (PubChem CID 10808742) has the molecular formula C11H15F3O8S and a molecular weight of 364.29 g/mol. Its IUPAC name is methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
PubChem CID10808742
Molecular FormulaC11H15F3O8S
Molecular Weight364.29 g/mol
Exact Mass364.04
IUPAC Namemethyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H15F3O8S/c1-10(2)21-6-5(4-19-23(16,17)11(12,13)14)20-8(7(6)22-10)9(15)18-3/h5-8H,4H2,1-3H3/t5-,6+,7+,8-/m1/s1
InChIKeyHNDZCCMAKSYFKW-VGRMVHKJSA-N
XLogP0.31
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
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 (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate with MolForge

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Related Compounds

[(3aR,4R,7S,7aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 14654075
Ethyl 5-(trifluoromethylsulfonyloxy)-3-(trifluoromethylsulfonyloxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831447
methyl (2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
CID 14057500
[(3aR,4R,7R,7aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 14654074
methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
CID 59624029
Methyl 2-(6-butoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(trifluoromethylsulfonyloxy)acetate
CID 89347742
2-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 117624574
2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 117624579
1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid
CID 118569884
2-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639447
2-[(2,2,3a-Trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639454
2-[(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 140639461

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate?
The IUPAC name of methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate (CID 10808742) is methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate?
The canonical SMILES for methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate is COC(=O)[C@@H]1O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate?
The InChIKey is HNDZCCMAKSYFKW-VGRMVHKJSA-N. The full InChI is InChI=1S/C11H15F3O8S/c1-10(2)21-6-5(4-19-23(16,17)11(12,13)14)20-8(7(6)22-10)9(15)18-3/h5-8H,4H2,1-3H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate?
methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate has a molecular weight of 364.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,6R,6aS)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 10808742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).