[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate

C12H11F3O4 — CID 150316338

IUPAC[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC1C(C(F)(F)F)(C3)C(=O)O2
InChIInChI=1S/C12H11F3O4/c1-2-8(16)18-11-5-6-3-7(11)10(4-6,9(17)19-11)12(13,14)15/h2,6-7H,1,3-5H2
InChIKeyGMRMYAGSMJHESI-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.95
Rot. Bonds2

About [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate

[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate (PubChem CID 150316338) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate
PubChem CID150316338
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC1C(C(F)(F)F)(C3)C(=O)O2
InChIInChI=1S/C12H11F3O4/c1-2-8(16)18-11-5-6-3-7(11)10(4-6,9(17)19-11)12(13,14)15/h2,6-7H,1,3-5H2
InChIKeyGMRMYAGSMJHESI-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate
CID 151764995
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306
(2,2,3-trimethyl-5-oxooxolan-3-yl) prop-2-enoate
CID 22650073
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
(2-hydroxy-1-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 140551082
[3,5-dihydroxy-2-(trifluoromethyl)-1-adamantyl] prop-2-enoate
CID 91144035
[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate
CID 99769778
(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
CID 141243860
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860
2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid;5-oxo-2-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;5-oxo-3-(2-prop-2-enoyloxyacetyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid
CID 162223614
(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) prop-2-enoate
CID 20731204

Frequently Asked Questions

What is the IUPAC name of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate?
The IUPAC name of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate (CID 150316338) is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate.
What is the SMILES notation for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate?
The canonical SMILES for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate is C=CC(=O)OC12CC3CC1C(C(F)(F)F)(C3)C(=O)O2.
What is the InChIKey of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate?
The InChIKey is GMRMYAGSMJHESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-2-8(16)18-11-5-6-3-7(11)10(4-6,9(17)19-11)12(13,14)15/h2,6-7H,1,3-5H2.
What are the key properties of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate?
[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate has a molecular weight of 276.21 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-3-yl] prop-2-enoate is sourced from PubChem (CID 150316338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).