(4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C17H23F3O4 — CID 58823541

IUPAC(4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1(C)CCOC(=O)C1)(C(F)(F)F)C2
InChIInChI=1S/C17H23F3O4/c1-9-10(2)12-6-11(9)7-16(12,17(18,19)20)14(22)24-15(3)4-5-23-13(21)8-15/h9-12H,4-8H2,1-3H3
InChIKeyODNDITSEHGORGR-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.49
Rot. Bonds2

About (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

(4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58823541) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58823541
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name(4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1(C)CCOC(=O)C1)(C(F)(F)F)C2
InChIInChI=1S/C17H23F3O4/c1-9-10(2)12-6-11(9)7-16(12,17(18,19)20)14(22)24-15(3)4-5-23-13(21)8-15/h9-12H,4-8H2,1-3H3
InChIKeyODNDITSEHGORGR-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58823541) is (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC1(C)CCOC(=O)C1)(C(F)(F)F)C2.
What is the InChIKey of (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ODNDITSEHGORGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-9-10(2)12-6-11(9)7-16(12,17(18,19)20)14(22)24-15(3)4-5-23-13(21)8-15/h9-12H,4-8H2,1-3H3.
What are the key properties of (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
(4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxooxan-4-yl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58823541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).