6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol

• ChemBase ID: 126371
• Molecular Formular: C24H38O3
• Molecular Mass: 374.55672
• Monoisotopic Mass: 374.28209508
• SMILES: Oc1cc(C(C)(C)CCCCCC)cc2c1C1CC(CCC1C(O2)(C)C)O
• Canonical SMILES: CCCCCCC(c1cc(O)c2c(c1)OC(C1C2CC(O)CC1)(C)C)(C)C
• InChI: InChI=1S/C24H38O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,17-19,25-26H,6-12,15H2,1-5H3
• InChIKey: UEKGZFCGRQYMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol
• IUPAC Traditional name: canbisol
• Synonyms: Canbisol

Database IDs

• CAS Number: 56689-43-1
• PubChem SID: 162220705
• PubChem CID: 41969
• Chemspider ID: 16736847
• Unique Ingredient Identifier: NZ1ZPC4WSF
• Wikipedia Title: Canbisol

CALCULATED PROPERTIES

• Acid pKa: 9.992801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.152189
• LogD (pH = 7.4): 6.151101
• Log P: 6.1522026
• Molar Refractivity: 111.2301 cm^3
• Polarizability: 43.76824 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false