3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate

• ChemBase ID: 304028
• Molecular Formular: C22H16O9
• Molecular Mass: 424.35704
• Monoisotopic Mass: 424.07943209
• SMILES: c1(c(cc2c(c1)c1c(o2)c(c(c(c1OC(=O)C)OC(=O)C)c1ccc(cc1)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)c1c(OC(=O)C)c(OC(=O)C)c2c(c1O)oc1c2cc(c(c1)O)O
• InChI: InChI=1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3
• InChIKey: YJCDGKMVAYETOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate
• IUPAC Traditional name: 3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate
• Synonyms: 1,2-Diacetoxy-4,7,8- trihydroxy-3-(4-hydroxyphenyl)dibenzofuran

Database IDs

• CAS Number: 146905-24-0

CALCULATED PROPERTIES

• Acid pKa: 7.5335336
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.794762
• LogD (pH = 7.4): 2.5580938
• Log P: 2.7987332
• Molar Refractivity: 106.5514 cm^3
• Polarizability: 44.453667 Å^3
• Polar Surface Area: 146.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder