[4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate

C16H15F3O8S — CID 145433018

IUPAC[4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C2=C(OS(=O)(=O)C(F)(F)F)COC2)c2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C16H15F3O8S/c1-15(2)25-13-8(4-5-10(23-3)12(13)14(20)26-15)9-6-24-7-11(9)27-28(21,22)16(17,18)19/h4-5H,6-7H2,1-3H3
InChIKeyXXHIMJSNPVPWPL-UHFFFAOYSA-N
MW424.35 g/mol
LogP2.59
Rot. Bonds4

About [4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate

[4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate (PubChem CID 145433018) has the molecular formula C16H15F3O8S and a molecular weight of 424.35 g/mol. Its IUPAC name is [4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate
PubChem CID145433018
Molecular FormulaC16H15F3O8S
Molecular Weight424.35 g/mol
Exact Mass424.04
IUPAC Name[4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C2=C(OS(=O)(=O)C(F)(F)F)COC2)c2c1C(=O)OC(C)(C)O2
InChIInChI=1S/C16H15F3O8S/c1-15(2)25-13-8(4-5-10(23-3)12(13)14(20)26-15)9-6-24-7-11(9)27-28(21,22)16(17,18)19/h4-5H,6-7H2,1-3H3
InChIKeyXXHIMJSNPVPWPL-UHFFFAOYSA-N
XLogP2.59
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate (CID 145433018) is [4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate is COc1ccc(C2=C(OS(=O)(=O)C(F)(F)F)COC2)c2c1C(=O)OC(C)(C)O2.
What is the InChIKey of [4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate?
The InChIKey is XXHIMJSNPVPWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O8S/c1-15(2)25-13-8(4-5-10(23-3)12(13)14(20)26-15)9-6-24-7-11(9)27-28(21,22)16(17,18)19/h4-5H,6-7H2,1-3H3.
What are the key properties of [4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate?
[4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate has a molecular weight of 424.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-2,5-dihydrofuran-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 145433018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).