8-hydroxy-13-(4-hydroxyphenyl)-4,4-dimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,12-tetraen-14-one

• ChemBase ID: 305047
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c2c(c3c(c1)occ(c3=O)c1ccc(cc1)O)OC(CC2)(C)C)O
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c1OC(C)(C)CCc1c(c2)O
• InChI: InChI=1S/C20H18O5/c1-20(2)8-7-13-15(22)9-16-17(19(13)25-20)18(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3
• InChIKey: DXGNQQLBHOTANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-13-(4-hydroxyphenyl)-4,4-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,12-tetraen-14-one
• IUPAC Traditional name: 8-hydroxy-13-(4-hydroxyphenyl)-4,4-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,12-tetraen-14-one
• Synonyms: α-Isowighteone

Database IDs

• CAS Number: 65388-03-6

CALCULATED PROPERTIES

• Acid pKa: 6.8278723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7345612
• LogD (pH = 7.4): 3.0809119
• Log P: 3.7543752
• Molar Refractivity: 93.1328 cm^3
• Polarizability: 35.563488 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder