2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromen-5-ol

• ChemBase ID: 126375
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: CCCCCc1cc2c(C=CC(O2)(C)CCC=C(C)C)c(c1)O
• Canonical SMILES: CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1)O
• InChI: InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3
• InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromen-5-ol
• IUPAC Traditional name: cannabichromene
• Synonyms: Cannabichromene; Cannabichromene

Database IDs

• CAS Number: 20675-51-8
• PubChem SID: 162220709
• PubChem CID: 30219
• CHEMBL: 422704
• Chemspider ID: 28064
• Wikipedia Title: Cannabichromene

CALCULATED PROPERTIES

• Acid pKa: 9.466671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.5996213
• LogD (pH = 7.4): 6.5959816
• Log P: 6.599668
• Molar Refractivity: 99.6031 cm^3
• Polarizability: 38.057632 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil