2-(3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 179892
• Molecular Formular: C23H26O4
• Molecular Mass: 366.45014
• Monoisotopic Mass: 366.18310931
• SMILES: C12=C(Oc3c(C1C1C(=O)CC(CC1=O)(C)C)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1C1C2=C(Oc3c1cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19-20H,9-12H2,1-4H3
• InChIKey: XQDXIHYKAGHZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-(3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: L-152804

Database IDs

• CAS Number: 6508-43-6
• PubChem SID: 164235802
• PubChem CID: 3765615

CALCULATED PROPERTIES

• Acid pKa: 12.4579315
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9359787
• LogD (pH = 7.4): 3.9359748
• Log P: 3.9359787
• Molar Refractivity: 103.7489 cm^3
• Polarizability: 40.09543 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Selective non-peptide NPY Y5 antagonist

Product Information

• Description: Enol
• Application(s): Useful in medical management of alcohol abuse and alcoholism

REFERENCES

• Kanatani et al (2000) L-152,804: orally active and selective neuropeptide Y Y5 receptor antagonist. Biochem.Biophys.Res.Comm. 272 169.