1-hydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 304311
• Molecular Formular: C21H20O9
• Molecular Mass: 416.3781
• Monoisotopic Mass: 416.11073222
• SMILES: c12c(C(=O)c3c(C1=O)c(cc(c3)C)O)cccc2O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
• InChIKey: WMMOMSNMMDMSRB-JNHRPPPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: chrysophanol 8-glucoside
• Synonyms: Chrysophanol 8-O-glucoside

Database IDs

• CAS Number: 13241-28-6

CALCULATED PROPERTIES

• Acid pKa: 8.292999
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 1.2062352
• LogD (pH = 7.4): 1.1550735
• Log P: 1.2069287
• Molar Refractivity: 102.2984 cm^3
• Polarizability: 39.990032 Å^3
• Polar Surface Area: 153.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.5