3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 125851
• Molecular Formular: C26H30O12
• Molecular Mass: 534.5092
• Monoisotopic Mass: 534.1737264
• SMILES: O=c1c2c(O)cc(O[C@@H]3O[C@@H]([C@@H](O)[C@@H](O)[C@H]3O)CO)c(c2oc(c2ccc(O)cc2)c1O)CCC(O)(C)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CCC(O)(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20-,22-,25-/m1/s1
• InChIKey: UNHHWEHQUUGKEE-BGCJFSMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: amurensin (flavonol)
• Synonyms: Amurensin (flavonol)

Database IDs

• CAS Number: 641-94-1
• PubChem SID: 162220196
• PubChem CID: 22524277; 5318156
• Chemspider ID: 4476774
• Wikipedia Title: Amurensin_(flavonol)

CALCULATED PROPERTIES

• Acid pKa: 8.243043
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): 0.85404855
• LogD (pH = 7.4): 0.7954975
• Log P: 0.8548285
• Molar Refractivity: 132.2546 cm^3
• Polarizability: 51.2331 Å^3
• Polar Surface Area: 206.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.581 g/mL