9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol

• ChemBase ID: 125172
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: Oc1cc(cc2OC(C3CCC(=CC3c12)CO)(C)C)CCCCC
• Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C1C2C=C(CO)CC1)(C)C
• InChI: InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3
• InChIKey: YCBKSSAWEUDACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol
• IUPAC Traditional name: 11-hydroxy-thc
• Synonyms: 11-Hydroxy-THC

Database IDs

• CAS Number: 36557-05-8
• PubChem SID: 162219522
• PubChem CID: 37482
• Chemspider ID: 34385
• Wikipedia Title: 11-Hydroxy-THC

CALCULATED PROPERTIES

• Acid pKa: 9.342414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.663324
• LogD (pH = 7.4): 4.6584864
• Log P: 4.663386
• Molar Refractivity: 98.5082 cm^3
• Polarizability: 38.074955 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true