[(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate

C17H21F3O4S — CID 66557293

IUPAC[(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate
SMILESC/C1=C\CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCCC1
InChIInChI=1S/C17H21F3O4S/c1-13-6-3-2-4-8-14-12-15(24-25(21,22)17(18,19)20)9-10-16(14)23-11-5-7-13/h6,9-10,12H,2-5,7-8,11H2,1H3/b13-6+
InChIKeyVKZOYGFXOITYRZ-AWNIVKPZSA-N
MW378.41 g/mol
LogP4.75
Rot. Bonds2

About [(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate

[(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate (PubChem CID 66557293) has the molecular formula C17H21F3O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is [(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate
PubChem CID66557293
Molecular FormulaC17H21F3O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Name[(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate
SMILESC/C1=C\CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCCC1
InChIInChI=1S/C17H21F3O4S/c1-13-6-3-2-4-8-14-12-15(24-25(21,22)17(18,19)20)9-10-16(14)23-11-5-7-13/h6,9-10,12H,2-5,7-8,11H2,1H3/b13-6+
InChIKeyVKZOYGFXOITYRZ-AWNIVKPZSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate?
The IUPAC name of [(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate (CID 66557293) is [(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate is C/C1=C\CCCCc2cc(OS(=O)(=O)C(F)(F)F)ccc2OCCC1.
What is the InChIKey of [(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate?
The InChIKey is VKZOYGFXOITYRZ-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H21F3O4S/c1-13-6-3-2-4-8-14-12-15(24-25(21,22)17(18,19)20)9-10-16(14)23-11-5-7-13/h6,9-10,12H,2-5,7-8,11H2,1H3/b13-6+.
What are the key properties of [(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate?
[(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate has a molecular weight of 378.41 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-methyl-2-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-14-yl] trifluoromethanesulfonate is sourced from PubChem (CID 66557293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).