2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C17H17F3O8 — CID 25064309

IUPAC2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F
InChIInChI=1S/C17H17F3O8/c1-6(2)14(22)25-4-9(21)27-12-7-3-8-11(16(24)28-13(8)12)10(7)15(23)26-5-17(18,19)20/h7-8,10-13H,1,3-5H2,2H3
InChIKeyWPWKFHPKXAFRDY-UHFFFAOYSA-N
MW406.31 g/mol
LogP0.93
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 25064309) has the molecular formula C17H17F3O8 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID25064309
Molecular FormulaC17H17F3O8
Molecular Weight406.31 g/mol
Exact Mass406.09
IUPAC Name2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F
InChIInChI=1S/C17H17F3O8/c1-6(2)14(22)25-4-9(21)27-12-7-3-8-11(16(24)28-13(8)12)10(7)15(23)26-5-17(18,19)20/h7-8,10-13H,1,3-5H2,2H3
InChIKeyWPWKFHPKXAFRDY-UHFFFAOYSA-N
XLogP0.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-Oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl Methacrylate
CID 22026245
1,1,1,3,3,3-Hexafluoropropan-2-yl 6-(methacryloyloxy)-2-oxotetrahydro-2H-3,5-methanocyclopenta[b]furan-3(3aH)-carboxylate
CID 59371043
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
CID 159347977
(1-Methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 157402127
Tert-butyl 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 159196496
(1-Ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 159468389
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate
CID 9835283
[5-Oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 11336862
(8,8-Dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(trifluoromethyl)prop-2-enoate
CID 20612656
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate
CID 22600963
[2-Oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-(trifluoromethyl)prop-2-enoate
CID 25064079
Cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 25064084

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 25064309) is 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is WPWKFHPKXAFRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O8/c1-6(2)14(22)25-4-9(21)27-12-7-3-8-11(16(24)28-13(8)12)10(7)15(23)26-5-17(18,19)20/h7-8,10-13H,1,3-5H2,2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 406.31 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 25064309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).