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

• ChemBase ID: 304700
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• 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/C20H18O6/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/h3-6,8-9,16,21-22,24H,7H2,1-2H3
• InChIKey: NNBVKGDFOQADTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63807-85-2

CALCULATED PROPERTIES

• Acid pKa: 7.485085
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.325034
• LogD (pH = 7.4): 3.066555
• Log P: 3.3294716
• Molar Refractivity: 94.4943 cm^3
• Polarizability: 36.20467 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0