[(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate

C9H11F3O7S — CID 169143653

IUPAC[(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OC[C@H]2O1
InChIInChI=1S/C9H11F3O7S/c1-8(2)17-4-3-16-7(13)6(5(4)18-8)19-20(14,15)9(10,11)12/h4-6H,3H2,1-2H3/t4-,5-,6+/m1/s1
InChIKeyCPSWVTCAPJMFEV-PBXRRBTRSA-N
MW320.24 g/mol
LogP0.30
Rot. Bonds2

About [(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate

[(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate (PubChem CID 169143653) has the molecular formula C9H11F3O7S and a molecular weight of 320.24 g/mol. Its IUPAC name is [(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
PubChem CID169143653
Molecular FormulaC9H11F3O7S
Molecular Weight320.24 g/mol
Exact Mass320.02
IUPAC Name[(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
SMILESCC1(C)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OC[C@H]2O1
InChIInChI=1S/C9H11F3O7S/c1-8(2)17-4-3-16-7(13)6(5(4)18-8)19-20(14,15)9(10,11)12/h4-6H,3H2,1-2H3/t4-,5-,6+/m1/s1
InChIKeyCPSWVTCAPJMFEV-PBXRRBTRSA-N
XLogP0.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(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) is [(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate is CC1(C)O[C@H]2[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OC[C@H]2O1.
What is the InChIKey of [(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The InChIKey is CPSWVTCAPJMFEV-PBXRRBTRSA-N. The full InChI is InChI=1S/C9H11F3O7S/c1-8(2)17-4-3-16-7(13)6(5(4)18-8)19-20(14,15)9(10,11)12/h4-6H,3H2,1-2H3/t4-,5-,6+/m1/s1.
What are the key properties of [(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
[(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate has a molecular weight of 320.24 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 169143653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).