7-(4-hydroxyphenyl)-2,2,10,10-tetramethyl-8,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylen-8-one

• ChemBase ID: 185393
• Molecular Formular: C25H24O5
• Molecular Mass: 404.45506
• Monoisotopic Mass: 404.16237387
• SMILES: c12c(c3c(c4c2OC(CC4)(C)C)OC(C=C3)(C)C)occ(c1=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c1OC(C)(C)CCc1c1c2C=CC(O1)(C)C
• InChI: InChI=1S/C25H24O5/c1-24(2)11-9-16-21(29-24)17-10-12-25(3,4)30-23(17)19-20(27)18(13-28-22(16)19)14-5-7-15(26)8-6-14/h5-9,11,13,26H,10,12H2,1-4H3
• InChIKey: FMCWKGDGAHVFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-hydroxyphenyl)-2,2,10,10-tetramethyl-8,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylen-8-one
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-6,6,10,10-tetramethyl-7,8-dihydro-1,5,9-trioxatriphenylen-4-one

Database IDs

• PubChem SID: 164241303
• PubChem CID: 1069873

CALCULATED PROPERTIES

• Acid pKa: 8.957842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9584136
• LogD (pH = 7.4): 4.9467826
• Log P: 4.958564
• Molar Refractivity: 115.5453 cm^3
• Polarizability: 43.937805 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds