5,8-dihydroxy-13-(4-hydroxyphenyl)-4,4-dimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,12-tetraen-14-one

• ChemBase ID: 306214
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c2c(c3c(c1)occ(c3=O)c1ccc(cc1)O)OC(C(C2)O)(C)C)O
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c1OC(C)(C)C(Cc1c(c2)O)O
• InChI: InChI=1S/C20H18O6/c1-20(2)16(23)7-12-14(22)8-15-17(19(12)26-20)18(24)13(9-25-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-23H,7H2,1-2H3
• InChIKey: HFVFEMFAVPWVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dihydroxy-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: 5,8-dihydroxy-13-(4-hydroxyphenyl)-4,4-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,12-tetraen-14-one
• Synonyms: BBP02991

CALCULATED PROPERTIES

• Acid pKa: 6.7026114
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6532364
• LogD (pH = 7.4): 1.9077554
• Log P: 2.6794717
• Molar Refractivity: 94.4943 cm^3
• Polarizability: 36.204647 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Optical Rotation: -46.0