1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-9-carboxylic acid

• ChemBase ID: 125173
• Molecular Formular: C21H28O4
• Molecular Mass: 344.44462
• Monoisotopic Mass: 344.19875938
• SMILES: CCCCCc1cc(c2c(c1)OC(C1C2C=C(CC1)C(=O)O)(C)C)O
• Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C1C2C=C(CC1)C(=O)O)(C)C
• InChI: InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)
• InChIKey: YOVRGSHRZRJTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-9-carboxylic acid
• IUPAC Traditional name: 11-nor-9-carboxy-thc
• Synonyms: 11-nor-9-Carboxy-THC

Database IDs

• CAS Number: 64280-14-4
• PubChem SID: 162219523
• PubChem CID: 107885
• Chemspider ID: 97019
• Wikipedia Title: 11-nor-9-Carboxy-THC

CALCULATED PROPERTIES

• Acid pKa: 4.207634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8243272
• LogD (pH = 7.4): 2.1027062
• Log P: 5.1358495
• Molar Refractivity: 98.4507 cm^3
• Polarizability: 37.96242 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Variable
• Bioavailability: Variable
• Excretion: Variable
• Half Life: 5.2 to 6.2 days
• Metabolism: Variable
• Legal Status: Variable
• Pregnancy Category: Inconclusive