5-hydroxy-8-(hydroxymethyl)-3-(4-hydroxyphenyl)-8-methyl-4H,8H-pyrano[3,2-g]chromen-4-one

• ChemBase ID: 304712
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c12c(c(c3c(c1)occ(c3=O)c1ccc(cc1)O)O)C=CC(O2)(C)CO
• Canonical SMILES: OCC1(C)C=Cc2c(O1)cc1c(c2O)c(=O)c(co1)c1ccc(cc1)O
• InChI: InChI=1S/C20H16O6/c1-20(10-21)7-6-13-15(26-20)8-16-17(18(13)23)19(24)14(9-25-16)11-2-4-12(22)5-3-11/h2-9,21-23H,10H2,1H3
• InChIKey: OVLQTBOVUNAVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-8-(hydroxymethyl)-3-(4-hydroxyphenyl)-8-methyl-4H,8H-pyrano[3,2-g]chromen-4-one
• IUPAC Traditional name: 5-hydroxy-8-(hydroxymethyl)-3-(4-hydroxyphenyl)-8-methylpyrano[3,2-g]chromen-4-one
• Synonyms: Erysubin B

Database IDs

• CAS Number: 221150-19-2

CALCULATED PROPERTIES

• Acid pKa: 7.224695
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.2261055
• LogD (pH = 7.4): 2.8350601
• Log P: 3.2341511
• Molar Refractivity: 95.6391 cm^3
• Polarizability: 36.106995 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