[4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H13F3O5 — CID 164765864

IUPAC[4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C16H13F3O5/c17-16(18,19)6-1-3-7(4-2-6)23-14(21)10-8-5-9-11(10)15(22)24-13(9)12(8)20/h1-4,8-13,20H,5H2
InChIKeyPTFOMBFQGJLWLY-UHFFFAOYSA-N
MW342.27 g/mol
LogP1.78
Rot. Bonds2

About [4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 164765864) has the molecular formula C16H13F3O5 and a molecular weight of 342.27 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID164765864
Molecular FormulaC16H13F3O5
Molecular Weight342.27 g/mol
Exact Mass342.07
IUPAC Name[4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C16H13F3O5/c17-16(18,19)6-1-3-7(4-2-6)23-14(21)10-8-5-9-11(10)15(22)24-13(9)12(8)20/h1-4,8-13,20H,5H2
InChIKeyPTFOMBFQGJLWLY-UHFFFAOYSA-N
XLogP1.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 164765864) is [4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(Oc1ccc(C(F)(F)F)cc1)C1C2CC3C(OC(=O)C31)C2O.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is PTFOMBFQGJLWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O5/c17-16(18,19)6-1-3-7(4-2-6)23-14(21)10-8-5-9-11(10)15(22)24-13(9)12(8)20/h1-4,8-13,20H,5H2.
What are the key properties of [4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 342.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 164765864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).