(5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C22H31F3O4 — CID 21063643

IUPAC(5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1(C)C3CC4(O)CC1CC(O)(C3)C4)(C(F)(F)F)C2
InChIInChI=1S/C22H31F3O4/c1-11-12(2)16-4-13(11)5-21(16,22(23,24)25)17(26)29-18(3)14-6-19(27)8-15(18)9-20(28,7-14)10-19/h11-16,27-28H,4-10H2,1-3H3
InChIKeyDUFKNAWKCVXPHT-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.83
Rot. Bonds2

About (5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

(5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21063643) has the molecular formula C22H31F3O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21063643
Molecular FormulaC22H31F3O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name(5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1(C)C3CC4(O)CC1CC(O)(C3)C4)(C(F)(F)F)C2
InChIInChI=1S/C22H31F3O4/c1-11-12(2)16-4-13(11)5-21(16,22(23,24)25)17(26)29-18(3)14-6-19(27)8-15(18)9-20(28,7-14)10-19/h11-16,27-28H,4-10H2,1-3H3
InChIKeyDUFKNAWKCVXPHT-UHFFFAOYSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5,7-dihydroxy-2-methyl-2-adamantyl) 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 (5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21063643) is (5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC1(C)C3CC4(O)CC1CC(O)(C3)C4)(C(F)(F)F)C2.
What is the InChIKey of (5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DUFKNAWKCVXPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O4/c1-11-12(2)16-4-13(11)5-21(16,22(23,24)25)17(26)29-18(3)14-6-19(27)8-15(18)9-20(28,7-14)10-19/h11-16,27-28H,4-10H2,1-3H3.
What are the key properties of (5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
(5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dihydroxy-2-methyl-2-adamantyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21063643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).