[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate

C9H11F3O7S — CID 100930867

IUPAC[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@@H]2[C@@H](COS(=O)(=O)C(F)(F)F)OC(=O)[C@@H]2O1
InChIInChI=1S/C9H11F3O7S/c1-8(2)18-5-4(17-7(13)6(5)19-8)3-16-20(14,15)9(10,11)12/h4-6H,3H2,1-2H3/t4-,5-,6-/m1/s1
InChIKeyHTNZQACLUZADOP-HSUXUTPPSA-N
MW320.24 g/mol
LogP0.30
Rot. Bonds3

About [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate

[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate (PubChem CID 100930867) has the molecular formula C9H11F3O7S and a molecular weight of 320.24 g/mol. Its IUPAC name is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
PubChem CID100930867
Molecular FormulaC9H11F3O7S
Molecular Weight320.24 g/mol
Exact Mass320.02
IUPAC Name[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@@H]2[C@@H](COS(=O)(=O)C(F)(F)F)OC(=O)[C@@H]2O1
InChIInChI=1S/C9H11F3O7S/c1-8(2)18-5-4(17-7(13)6(5)19-8)3-16-20(14,15)9(10,11)12/h4-6H,3H2,1-2H3/t4-,5-,6-/m1/s1
InChIKeyHTNZQACLUZADOP-HSUXUTPPSA-N
XLogP0.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate with MolForge

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Related Compounds

(2,2-Dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl) trifluoromethanesulfonate
CID 72815896
2-[(2,2,3a-Trimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 117624577
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
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
[(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 169143653
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 11230891
Methyl 3-(2-methyl-1,3-dioxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate
CID 9973399
methyl (4R,5S)-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 9996221
methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10788344
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
methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)propanoate
CID 10936602

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate (CID 100930867) is [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate is CC1(C)O[C@@H]2[C@@H](COS(=O)(=O)C(F)(F)F)OC(=O)[C@@H]2O1.
What is the InChIKey of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
The InChIKey is HTNZQACLUZADOP-HSUXUTPPSA-N. The full InChI is InChI=1S/C9H11F3O7S/c1-8(2)18-5-4(17-7(13)6(5)19-8)3-16-20(14,15)9(10,11)12/h4-6H,3H2,1-2H3/t4-,5-,6-/m1/s1.
What are the key properties of [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate?
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate has a molecular weight of 320.24 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 100930867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).