[(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

C14H21F3O9S — CID 161303119

IUPAC[(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
SMILESC[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.O=S(=O)(O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)C(F)(F)F
InChIInChI=1S/C7H9F3O6S.C7H12O3/c8-7(9,10)17(12,13)16-4-2-15-5-3(11)1-14-6(4)5;1-4-2-9-7-5(8)3-10-6(4)7/h3-6,11H,1-2H2;4-8H,2-3H2,1H3/t3-,4+,5-,6-;4-,5+,6-,7-/m11/s1
InChIKeyVHWPJWDSAXJBGX-RTUGTHTBSA-N
MW422.37 g/mol
LogP-0.84
Rot. Bonds2

About [(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

[(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 (PubChem CID 161303119) has the molecular formula C14H21F3O9S and a molecular weight of 422.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID161303119
Molecular FormulaC14H21F3O9S
Molecular Weight422.37 g/mol
Exact Mass422.09
IUPAC Name[(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
SMILESC[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.O=S(=O)(O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)C(F)(F)F
InChIInChI=1S/C7H9F3O6S.C7H12O3/c8-7(9,10)17(12,13)16-4-2-15-5-3(11)1-14-6(4)5;1-4-2-9-7-5(8)3-10-6(4)7/h3-6,11H,1-2H2;4-8H,2-3H2,1H3/t3-,4+,5-,6-;4-,5+,6-,7-/m11/s1
InChIKeyVHWPJWDSAXJBGX-RTUGTHTBSA-N
XLogP-0.84
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.O=S(=O)(O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is VHWPJWDSAXJBGX-RTUGTHTBSA-N. The full InChI is InChI=1S/C7H9F3O6S.C7H12O3/c8-7(9,10)17(12,13)16-4-2-15-5-3(11)1-14-6(4)5;1-4-2-9-7-5(8)3-10-6(4)7/h3-6,11H,1-2H2;4-8H,2-3H2,1H3/t3-,4+,5-,6-;4-,5+,6-,7-/m11/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 422.37 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 161303119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).