[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C19H23F3O4 — CID 58040827

IUPAC[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3C4CC5C3OC(=O)C5(C(F)(F)F)C4)C(C2)C1C
InChIInChI=1S/C19H23F3O4/c1-7-8(2)11-3-9(7)4-12(11)16(23)25-14-10-5-13-15(14)26-17(24)18(13,6-10)19(20,21)22/h7-15H,3-6H2,1-2H3
InChIKeyYZVVDAWCTCEEEH-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.34
Rot. Bonds2

About [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58040827) has the molecular formula C19H23F3O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58040827
Molecular FormulaC19H23F3O4
Molecular Weight372.38 g/mol
Exact Mass372.15
IUPAC Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3C4CC5C3OC(=O)C5(C(F)(F)F)C4)C(C2)C1C
InChIInChI=1S/C19H23F3O4/c1-7-8(2)11-3-9(7)4-12(11)16(23)25-14-10-5-13-15(14)26-17(24)18(13,6-10)19(20,21)22/h7-15H,3-6H2,1-2H3
InChIKeyYZVVDAWCTCEEEH-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 58040827) is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC3C4CC5C3OC(=O)C5(C(F)(F)F)C4)C(C2)C1C.
What is the InChIKey of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YZVVDAWCTCEEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O4/c1-7-8(2)11-3-9(7)4-12(11)16(23)25-14-10-5-13-15(14)26-17(24)18(13,6-10)19(20,21)22/h7-15H,3-6H2,1-2H3.
What are the key properties of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 3.34, 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] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58040827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).