[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

C9H11F3O7S — CID 101489532

IUPAC[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O7S/c1-4(13)18-5-2-16-8-6(3-17-7(5)8)19-20(14,15)9(10,11)12/h5-8H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeyVMJUINDRFKCHQD-ULAWRXDQSA-N
MW320.24 g/mol
LogP-0.05
Rot. Bonds3

About [(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate (PubChem CID 101489532) has the molecular formula C9H11F3O7S and a molecular weight of 320.24 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
PubChem CID101489532
Molecular FormulaC9H11F3O7S
Molecular Weight320.24 g/mol
Exact Mass320.02
IUPAC Name[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O7S/c1-4(13)18-5-2-16-8-6(3-17-7(5)8)19-20(14,15)9(10,11)12/h5-8H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeyVMJUINDRFKCHQD-ULAWRXDQSA-N
XLogP-0.05
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 ≤ 5-0.05
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'}

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Related Compounds

[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
CID 118669106
[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 118973915
S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate
CID 160621814
[(3R,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;(3R,3aR,6S,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 161303119
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(4S,5R)-4-[(4R,5S)-5-acetyloxy-1,3-dioxan-4-yl]-1,3-dioxan-5-yl] acetate
CID 121015837
[(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
CID 118173855
[(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate
CID 70442744
[(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate
CID 144610416
potassium;(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile;[(3S,3aR,6S,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate;methane;cyanide
CID 158372096
[(3aR,4S,6S,6aS)-2,2,3a-trimethyl-6-(trifluoromethylsulfonyloxy)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl] acetate
CID 102392360

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
The IUPAC name of [(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate (CID 101489532) is [(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate.
What is the SMILES notation for [(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
The canonical SMILES for [(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate is CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
The InChIKey is VMJUINDRFKCHQD-ULAWRXDQSA-N. The full InChI is InChI=1S/C9H11F3O7S/c1-4(13)18-5-2-16-8-6(3-17-7(5)8)19-20(14,15)9(10,11)12/h5-8H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate has a molecular weight of 320.24 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate is sourced from PubChem (CID 101489532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).