[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate

• ChemBase ID: 304948
• Molecular Formular: C20H22O9
• Molecular Mass: 406.38328
• Monoisotopic Mass: 406.12638228
• SMILES: c1cc(c(cc1O)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)c1ccccc1
• Canonical SMILES: OCc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
• InChIKey: FLROYCKIIJCTDY-BFMVXSJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
• Synonyms: Poliothyrsoside; Nigracin

Database IDs

• CAS Number: 18463-25-7

CALCULATED PROPERTIES

• Acid pKa: 9.67723
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.82596844
• LogD (pH = 7.4): 0.82372224
• Log P: 0.8259972
• Molar Refractivity: 98.8021 cm^3
• Polarizability: 39.252842 Å^3
• Polar Surface Area: 145.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 92.0