(2S,3R,4R,5R,6S)-2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-6-methyloxane-3,4,5-triol

• ChemBase ID: 304974
• Molecular Formular: C19H20O9
• Molecular Mass: 392.3567
• Monoisotopic Mass: 392.11073222
• SMILES: c1c(cc(c(c1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)C(=O)c1ccc(cc1)O)O)O
• Canonical SMILES: O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)cc(c1C(=O)c1ccc(cc1)O)O
• InChI: InChI=1S/C19H20O9/c1-8-15(23)17(25)18(26)19(27-8)28-13-7-11(21)6-12(22)14(13)16(24)9-2-4-10(20)5-3-9/h2-8,15,17-23,25-26H,1H3/t8-,15-,17+,18+,19-/m0/s1
• InChIKey: BDUFDLBIUJUAJE-KONKAKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6S)-2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5R,6S)-2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-6-methyloxane-3,4,5-triol
• Synonyms: Iriflophenone 2-O-rhamnoside

Database IDs

• CAS Number: 943989-68-2

CALCULATED PROPERTIES

• Acid pKa: 7.0363493
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 1.6347706
• LogD (pH = 7.4): 1.0360969
• Log P: 1.6471795
• Molar Refractivity: 95.1578 cm^3
• Polarizability: 37.496857 Å^3
• Polar Surface Area: 156.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5