6,6,9-trimethyl-3-(2-phenylpropan-2-yl)-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-ol

• ChemBase ID: 127980
• Molecular Formular: C25H30O2
• Molecular Mass: 362.5045
• Monoisotopic Mass: 362.2245802
• SMILES: c1ccccc1C(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1C2CC(=CC1)C
• Canonical SMILES: CC1=CCC2C(C1)c1c(O)cc(cc1OC2(C)C)C(c1ccccc1)(C)C
• InChI: InChI=1S/C25H30O2/c1-16-11-12-20-19(13-16)23-21(26)14-18(15-22(23)27-25(20,4)5)24(2,3)17-9-7-6-8-10-17/h6-11,14-15,19-20,26H,12-13H2,1-5H3
• InChIKey: GZYXCXRHVALIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,9-trimethyl-3-(2-phenylpropan-2-yl)-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-ol
• IUPAC Traditional name: 6,6,9-trimethyl-3-(2-phenylpropan-2-yl)-6aH,7H,10H,10aH-benzo[c]isochromen-1-ol
• Synonyms: KM-233

Database IDs

• CAS Number: 628263-22-9
• PubChem SID: 162222296
• PubChem CID: 10248110; 71308228
• Wikipedia Title: KM-233

CALCULATED PROPERTIES

• Acid pKa: 9.924693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.331305
• LogD (pH = 7.4): 6.3300333
• Log P: 6.3313212
• Molar Refractivity: 122.5436 cm^3
• Polarizability: 43.33091 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false