2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H,9H,10H-pyrano[2,3-h]chromen-4-one

• ChemBase ID: 305526
• Molecular Formular: C25H28O7
• Molecular Mass: 440.48562
• Monoisotopic Mass: 440.18350324
• SMILES: c12cc(c3c(c1CCC(O2)(C)C)oc(c(c3=O)CCC(C)(C)O)c1ccc(cc1O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)c1oc2c3CCC(Oc3cc(c2c(=O)c1CCC(O)(C)C)O)(C)C
• InChI: InChI=1S/C25H28O7/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/h5-6,11-12,26-28,30H,7-10H2,1-4H3
• InChIKey: XOPGVHYWKLCGJA-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,9H,10H-pyrano[2,3-h]chromen-4-one
• IUPAC Traditional name: 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-9H,10H-pyrano[2,3-h]chromen-4-one
• Synonyms: NPD-N; 8-Isomulberrin hydrate

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 7.6149197
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 4.272486
• LogD (pH = 7.4): 4.0502243
• Log P: 4.275788
• Molar Refractivity: 120.8895 cm^3
• Polarizability: 46.01472 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder