2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one

• ChemBase ID: 305548
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)oc(c(c3=O)CCC(C)(C)O)c1ccc(cc1O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)c1oc2c3C=CC(Oc3cc(c2c(=O)c1CCC(O)(C)C)O)(C)C
• InChI: InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
• InChIKey: AFOKZNPZDXHDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one
• IUPAC Traditional name: oxydihydromorusin
• Synonyms: Morusinol

Database IDs

• CAS Number: 62949-93-3

CALCULATED PROPERTIES

• Acid pKa: 7.4662724
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 4.1478324
• LogD (pH = 7.4): 3.8580704
• Log P: 4.1524734
• Molar Refractivity: 121.8521 cm^3
• Polarizability: 45.917023 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0