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

C13H10F6O4 — CID 11336862

IUPAC[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C13H10F6O4/c1-4(12(14,15)16)9(20)22-7-5-2-6-8(7)23-10(21)11(6,3-5)13(17,18)19/h5-8H,1-3H2
InChIKeyLACVNOKEDPJXGZ-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.53
Rot. Bonds2

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

[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 11336862) has the molecular formula C13H10F6O4 and a molecular weight of 344.21 g/mol. Its IUPAC name is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID11336862
Molecular FormulaC13H10F6O4
Molecular Weight344.21 g/mol
Exact Mass344.05
IUPAC Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2)C(F)(F)F
InChIInChI=1S/C13H10F6O4/c1-4(12(14,15)16)9(20)22-7-5-2-6-8(7)23-10(21)11(6,3-5)13(17,18)19/h5-8H,1-3H2
InChIKeyLACVNOKEDPJXGZ-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 11336862) is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2)C(F)(F)F.
What is the InChIKey of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is LACVNOKEDPJXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O4/c1-4(12(14,15)16)9(20)22-7-5-2-6-8(7)23-10(21)11(6,3-5)13(17,18)19/h5-8H,1-3H2.
What are the key properties of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 344.21 g/mol, XLogP of 2.53, 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-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 11336862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).