2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate

C17H21F3O5 — CID 101114812

IUPAC2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate
SMILESCCCC[C@@]12C=C[C@@H](O1)C(C(=O)OCC)=C(C(F)(F)F)[C@H]2C(=O)OC
InChIInChI=1S/C17H21F3O5/c1-4-6-8-16-9-7-10(25-16)11(14(21)24-5-2)12(17(18,19)20)13(16)15(22)23-3/h7,9-10,13H,4-6,8H2,1-3H3/t10-,13+,16+/m1/s1
InChIKeyFFIWFDRDJWHYMN-HICWGWBUSA-N
MW362.34 g/mol
LogP3.10
Rot. Bonds6

About 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate (PubChem CID 101114812) has the molecular formula C17H21F3O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate
PubChem CID101114812
Molecular FormulaC17H21F3O5
Molecular Weight362.34 g/mol
Exact Mass362.13
IUPAC Name2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate
SMILESCCCC[C@@]12C=C[C@@H](O1)C(C(=O)OCC)=C(C(F)(F)F)[C@H]2C(=O)OC
InChIInChI=1S/C17H21F3O5/c1-4-6-8-16-9-7-10(25-16)11(14(21)24-5-2)12(17(18,19)20)13(16)15(22)23-3/h7,9-10,13H,4-6,8H2,1-3H3/t10-,13+,16+/m1/s1
InChIKeyFFIWFDRDJWHYMN-HICWGWBUSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate (CID 101114812) is 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate is CCCC[C@@]12C=C[C@@H](O1)C(C(=O)OCC)=C(C(F)(F)F)[C@H]2C(=O)OC.
What is the InChIKey of 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate?
The InChIKey is FFIWFDRDJWHYMN-HICWGWBUSA-N. The full InChI is InChI=1S/C17H21F3O5/c1-4-6-8-16-9-7-10(25-16)11(14(21)24-5-2)12(17(18,19)20)13(16)15(22)23-3/h7,9-10,13H,4-6,8H2,1-3H3/t10-,13+,16+/m1/s1.
What are the key properties of 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate has a molecular weight of 362.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate is sourced from PubChem (CID 101114812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).