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

C10H13F3O7S — CID 58957402

IUPAC[(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
SMILESCC1(C)OC2[C@@H](COC(=O)[C@@]2(C)OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C10H13F3O7S/c1-8(2)18-5-4-17-7(14)9(3,6(5)19-8)20-21(15,16)10(11,12)13/h5-6H,4H2,1-3H3/t5-,6?,9+/m1/s1
InChIKeyQKDPUVIYNYQZCP-NCUFMZKJSA-N
MW334.27 g/mol
LogP0.69
Rot. Bonds2

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

[(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate (PubChem CID 58957402) has the molecular formula C10H13F3O7S and a molecular weight of 334.27 g/mol. Its IUPAC name is [(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
PubChem CID58957402
Molecular FormulaC10H13F3O7S
Molecular Weight334.27 g/mol
Exact Mass334.03
IUPAC Name[(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
SMILESCC1(C)OC2[C@@H](COC(=O)[C@@]2(C)OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C10H13F3O7S/c1-8(2)18-5-4-17-7(14)9(3,6(5)19-8)20-21(15,16)10(11,12)13/h5-6H,4H2,1-3H3/t5-,6?,9+/m1/s1
InChIKeyQKDPUVIYNYQZCP-NCUFMZKJSA-N
XLogP0.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 50.69
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)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate (CID 58957402) is [(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate is CC1(C)OC2[C@@H](COC(=O)[C@@]2(C)OS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of [(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
The InChIKey is QKDPUVIYNYQZCP-NCUFMZKJSA-N. The full InChI is InChI=1S/C10H13F3O7S/c1-8(2)18-5-4-17-7(14)9(3,6(5)19-8)20-21(15,16)10(11,12)13/h5-6H,4H2,1-3H3/t5-,6?,9+/m1/s1.
What are the key properties of [(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate?
[(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate has a molecular weight of 334.27 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S)-2,2,7-trimethyl-6-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58957402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).