[(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate

C11H16F3N3O7S — CID 101220624

IUPAC[(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CN=[N+]=[N-])OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O7S/c1-10(2)22-8-7(20-3)6(21-9(8)23-10)5(4-16-17-15)24-25(18,19)11(12,13)14/h5-9H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyMSSGPNQECQTKNB-SYHAXYEDSA-N
MW391.32 g/mol
LogP1.42
Rot. Bonds6

About [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate

[(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate (PubChem CID 101220624) has the molecular formula C11H16F3N3O7S and a molecular weight of 391.32 g/mol. Its IUPAC name is [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate
PubChem CID101220624
Molecular FormulaC11H16F3N3O7S
Molecular Weight391.32 g/mol
Exact Mass391.07
IUPAC Name[(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CN=[N+]=[N-])OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O7S/c1-10(2)22-8-7(20-3)6(21-9(8)23-10)5(4-16-17-15)24-25(18,19)11(12,13)14/h5-9H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyMSSGPNQECQTKNB-SYHAXYEDSA-N
XLogP1.42
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate with MolForge

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Related Compounds

[5-(2-azido-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 4531301
(3aR,5R,6S,6aR)-5-(azidomethyl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14954314
(3aR,5R,6S,6aR)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14135311
8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanol;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl trifluoromethanesulfonate
CID 159002137
[(3aS,4R,6R,6aS)-6-[(1R)-2-azido-1-methoxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 10570689
methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 139251175
(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanol
CID 54436212
[(3aR,5R,6aS)-5-(dideuteriomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
CID 91148888
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 56649707
methyl 3-amino-3-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
CID 23599628
(2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid
CID 11373064
[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate (CID 101220624) is [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](CN=[N+]=[N-])OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate?
The InChIKey is MSSGPNQECQTKNB-SYHAXYEDSA-N. The full InChI is InChI=1S/C11H16F3N3O7S/c1-10(2)22-8-7(20-3)6(21-9(8)23-10)5(4-16-17-15)24-25(18,19)11(12,13)14/h5-9H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1.
What are the key properties of [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate?
[(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate has a molecular weight of 391.32 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] trifluoromethanesulfonate is sourced from PubChem (CID 101220624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).