[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate

C14H13F3O6 — CID 25064079

IUPAC[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F
InChIInChI=1S/C14H13F3O6/c1-5(14(15,16)17)12(19)21-4-9(18)22-10-6-2-7-8(3-6)13(20)23-11(7)10/h6-8,10-11H,1-4H2
InChIKeyYWEMCCHNGIIZLU-UHFFFAOYSA-N
MW334.25 g/mol
LogP1.14
Rot. Bonds4

About [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate

[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 25064079) has the molecular formula C14H13F3O6 and a molecular weight of 334.25 g/mol. Its IUPAC name is [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID25064079
Molecular FormulaC14H13F3O6
Molecular Weight334.25 g/mol
Exact Mass334.07
IUPAC Name[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F
InChIInChI=1S/C14H13F3O6/c1-5(14(15,16)17)12(19)21-4-9(18)22-10-6-2-7-8(3-6)13(20)23-11(7)10/h6-8,10-11H,1-4H2
InChIKeyYWEMCCHNGIIZLU-UHFFFAOYSA-N
XLogP1.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate (CID 25064079) is [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2)C(F)(F)F.
What is the InChIKey of [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is YWEMCCHNGIIZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O6/c1-5(14(15,16)17)12(19)21-4-9(18)22-10-6-2-7-8(3-6)13(20)23-11(7)10/h6-8,10-11H,1-4H2.
What are the key properties of [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate?
[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 334.25 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 25064079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).