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

C25H35F3O4 — CID 90750229

IUPAC[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)C1C2CC(C(=O)OC3C4CC5C3OC(=O)C5(C(F)(F)F)C4)C(C2)C1C(C)(C)C
InChIInChI=1S/C25H35F3O4/c1-22(2,3)16-11-7-13(17(16)23(4,5)6)14(8-11)20(29)31-18-12-9-15-19(18)32-21(30)24(15,10-12)25(26,27)28/h11-19H,7-10H2,1-6H3
InChIKeySKXNQROAWYPKGP-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.39
Rot. Bonds2

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

[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90750229) has the molecular formula C25H35F3O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-ditert-butylbicyclo[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-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90750229
Molecular FormulaC25H35F3O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)C1C2CC(C(=O)OC3C4CC5C3OC(=O)C5(C(F)(F)F)C4)C(C2)C1C(C)(C)C
InChIInChI=1S/C25H35F3O4/c1-22(2,3)16-11-7-13(17(16)23(4,5)6)14(8-11)20(29)31-18-12-9-15-19(18)32-21(30)24(15,10-12)25(26,27)28/h11-19H,7-10H2,1-6H3
InChIKeySKXNQROAWYPKGP-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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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-ditert-butylbicyclo[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-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate (CID 90750229) is [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-ditert-butylbicyclo[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-ditert-butylbicyclo[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-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)C1C2CC(C(=O)OC3C4CC5C3OC(=O)C5(C(F)(F)F)C4)C(C2)C1C(C)(C)C.
What is the InChIKey of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SKXNQROAWYPKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3O4/c1-22(2,3)16-11-7-13(17(16)23(4,5)6)14(8-11)20(29)31-18-12-9-15-19(18)32-21(30)24(15,10-12)25(26,27)28/h11-19H,7-10H2,1-6H3.
What are the key properties of [5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate?
[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 5.39, 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-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90750229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).