ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate

C13H19F3O7S — CID 135035673

IUPACethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(CC)C(OCC)OC1
InChIInChI=1S/C13H19F3O7S/c1-4-8-10(23-24(18,19)13(14,15)16)9(11(17)20-5-2)7-22-12(8)21-6-3/h8,12H,4-7H2,1-3H3
InChIKeyMFZMBCFFWYGTOA-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.09
Rot. Bonds7

About ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate

ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate (PubChem CID 135035673) has the molecular formula C13H19F3O7S and a molecular weight of 376.35 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
PubChem CID135035673
Molecular FormulaC13H19F3O7S
Molecular Weight376.35 g/mol
Exact Mass376.08
IUPAC Nameethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(CC)C(OCC)OC1
InChIInChI=1S/C13H19F3O7S/c1-4-8-10(23-24(18,19)13(14,15)16)9(11(17)20-5-2)7-22-12(8)21-6-3/h8,12H,4-7H2,1-3H3
InChIKeyMFZMBCFFWYGTOA-UHFFFAOYSA-N
XLogP2.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.09
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 ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate (CID 135035673) is ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C(CC)C(OCC)OC1.
What is the InChIKey of ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
The InChIKey is MFZMBCFFWYGTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O7S/c1-4-8-10(23-24(18,19)13(14,15)16)9(11(17)20-5-2)7-22-12(8)21-6-3/h8,12H,4-7H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate has a molecular weight of 376.35 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 135035673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).