(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxane-3,4,5-triol

• ChemBase ID: 305097
• Molecular Formular: C19H20O10
• Molecular Mass: 408.3561
• Monoisotopic Mass: 408.10564684
• SMILES: c1c(c(c(c(c1O)C(=O)c1ccc(cc1)O)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(cc1)O)O
• InChI: InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1
• InChIKey: BZYKNVLTMWYEFA-ZJKJAXBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxane-3,4,5-triol
• Synonyms: 3-Glucosyliriflophenone; Iriflophenone 3-C-glucoside

Database IDs

• CAS Number: 104669-02-5

CALCULATED PROPERTIES

• Acid pKa: 6.6396766
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): 0.7306478
• LogD (pH = 7.4): -0.2548872
• Log P: 0.76101667
• Molar Refractivity: 97.6754 cm^3
• Polarizability: 38.10641 Å^3
• Polar Surface Area: 188.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Solid

Product Information

• Purity: 98.5