[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C19H15F3O7 — CID 11936187

IUPAC[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2)c1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O7/c20-19(21,22)18(26)28-10-3-1-8(2-4-10)12(23)7-27-16(24)14-9-5-11-13(6-9)29-17(25)15(11)14/h1-4,9,11,13-15H,5-7H2/t9-,11+,13-,14-,15+/m1/s1
InChIKeyRFLQIELMIPHKGB-RJYVHDGYSA-N
MW412.32 g/mol
LogP2.08
Rot. Bonds5

About [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 11936187) has the molecular formula C19H15F3O7 and a molecular weight of 412.32 g/mol. Its IUPAC name is [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID11936187
Molecular FormulaC19H15F3O7
Molecular Weight412.32 g/mol
Exact Mass412.08
IUPAC Name[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2)c1ccc(OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O7/c20-19(21,22)18(26)28-10-3-1-8(2-4-10)12(23)7-27-16(24)14-9-5-11-13(6-9)29-17(25)15(11)14/h1-4,9,11,13-15H,5-7H2/t9-,11+,13-,14-,15+/m1/s1
InChIKeyRFLQIELMIPHKGB-RJYVHDGYSA-N
XLogP2.08
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 11936187) is [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2)c1ccc(OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is RFLQIELMIPHKGB-RJYVHDGYSA-N. The full InChI is InChI=1S/C19H15F3O7/c20-19(21,22)18(26)28-10-3-1-8(2-4-10)12(23)7-27-16(24)14-9-5-11-13(6-9)29-17(25)15(11)14/h1-4,9,11,13-15H,5-7H2/t9-,11+,13-,14-,15+/m1/s1.
What are the key properties of [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 412.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(2,2,2-trifluoroacetyl)oxyphenyl]ethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 11936187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).