4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-5H-furo[3,2-g]chromen-5-one

• ChemBase ID: 304852
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c12c(c(c3c(c1)occ(c3=O)c1ccc(cc1)O)O)cc(o2)C(C)(C)O
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)oc(c1)C(O)(C)C
• InChI: InChI=1S/C20H16O6/c1-20(2,24)16-7-12-14(26-16)8-15-17(18(12)22)19(23)13(9-25-15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3
• InChIKey: FJWVISOPPWPZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-5H-furo[3,2-g]chromen-5-one
• IUPAC Traditional name: 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)furo[3,2-g]chromen-5-one
• Synonyms: Erysubin A

Database IDs

• CAS Number: 221150-18-1

CALCULATED PROPERTIES

• Acid pKa: 6.3021097
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3263626
• LogD (pH = 7.4): 2.2941868
• Log P: 3.3893642
• Molar Refractivity: 94.2935 cm^3
• Polarizability: 37.000664 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.5