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

C17H21F3O4 — CID 101114814

IUPACethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCCCC[C@@]12C=C[C@@H](O1)C(C(=O)OCC)=C(C(F)(F)F)[C@H]2C(C)=O
InChIInChI=1S/C17H21F3O4/c1-4-6-8-16-9-7-11(24-16)12(15(22)23-5-2)14(17(18,19)20)13(16)10(3)21/h7,9,11,13H,4-6,8H2,1-3H3/t11-,13-,16+/m1/s1
InChIKeyVEPSLBXQJFZNTI-KFNAQCHYSA-N
MW346.35 g/mol
LogP3.51
Rot. Bonds6

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

ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 101114814) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
PubChem CID101114814
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Nameethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCCCC[C@@]12C=C[C@@H](O1)C(C(=O)OCC)=C(C(F)(F)F)[C@H]2C(C)=O
InChIInChI=1S/C17H21F3O4/c1-4-6-8-16-9-7-11(24-16)12(15(22)23-5-2)14(17(18,19)20)13(16)10(3)21/h7,9,11,13H,4-6,8H2,1-3H3/t11-,13-,16+/m1/s1
InChIKeyVEPSLBXQJFZNTI-KFNAQCHYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The IUPAC name of ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 101114814) is ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.
What is the SMILES notation for ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The canonical SMILES for ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is CCCC[C@@]12C=C[C@@H](O1)C(C(=O)OCC)=C(C(F)(F)F)[C@H]2C(C)=O.
What is the InChIKey of ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The InChIKey is VEPSLBXQJFZNTI-KFNAQCHYSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-4-6-8-16-9-7-11(24-16)12(15(22)23-5-2)14(17(18,19)20)13(16)10(3)21/h7,9,11,13H,4-6,8H2,1-3H3/t11-,13-,16+/m1/s1.
What are the key properties of ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,5S)-4-acetyl-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 101114814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).