[(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate

C14H13F3O6S — CID 102247242

IUPAC[(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate
SMILESC[C@]12C=C(OS(=O)(=O)C(F)(F)F)[C@@]3(CCC[C@]34C=C[C@H]1O4)C(=O)O2
InChIInChI=1S/C14H13F3O6S/c1-11-7-9(23-24(19,20)14(15,16)17)13(10(18)22-11)5-2-4-12(13)6-3-8(11)21-12/h3,6-8H,2,4-5H2,1H3/t8-,11+,12+,13+/m1/s1
InChIKeyFLRCBTXGPKXXEV-YJRXYDGGSA-N
MW366.31 g/mol
LogP1.93
Rot. Bonds2

About [(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate

[(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate (PubChem CID 102247242) has the molecular formula C14H13F3O6S and a molecular weight of 366.31 g/mol. Its IUPAC name is [(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate
PubChem CID102247242
Molecular FormulaC14H13F3O6S
Molecular Weight366.31 g/mol
Exact Mass366.04
IUPAC Name[(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate
SMILESC[C@]12C=C(OS(=O)(=O)C(F)(F)F)[C@@]3(CCC[C@]34C=C[C@H]1O4)C(=O)O2
InChIInChI=1S/C14H13F3O6S/c1-11-7-9(23-24(19,20)14(15,16)17)13(10(18)22-11)5-2-4-12(13)6-3-8(11)21-12/h3,6-8H,2,4-5H2,1H3/t8-,11+,12+,13+/m1/s1
InChIKeyFLRCBTXGPKXXEV-YJRXYDGGSA-N
XLogP1.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate (CID 102247242) is [(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate is C[C@]12C=C(OS(=O)(=O)C(F)(F)F)[C@@]3(CCC[C@]34C=C[C@H]1O4)C(=O)O2.
What is the InChIKey of [(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate?
The InChIKey is FLRCBTXGPKXXEV-YJRXYDGGSA-N. The full InChI is InChI=1S/C14H13F3O6S/c1-11-7-9(23-24(19,20)14(15,16)17)13(10(18)22-11)5-2-4-12(13)6-3-8(11)21-12/h3,6-8H,2,4-5H2,1H3/t8-,11+,12+,13+/m1/s1.
What are the key properties of [(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate?
[(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate has a molecular weight of 366.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] trifluoromethanesulfonate is sourced from PubChem (CID 102247242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).