3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 129265
• Molecular Formular: C21H20O11
• Molecular Mass: 448.3769
• Monoisotopic Mass: 448.10056146
• SMILES: CC1C(C(C(C(O1)Oc1c(c2c(c(c1)O)c(=O)c(c(o2)c1ccc(cc1)O)O)O)O)O)O
• Canonical SMILES: OC1C(OC(C(C1O)O)C)Oc1cc(O)c2c(c1O)oc(c(c2=O)O)c1ccc(cc1)O
• InChI: InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3
• InChIKey: CIAXXTSXVCLEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: rhodionin
• Synonyms: Herbacetin-7-O-α-L-rhamnopyranoside; Herbacetin 7-rhamnoside; Rhodionin

Database IDs

• CAS Number: 85571-15-9
• PubChem SID: 162223559
• PubChem CID: 46226584; 13577312
• Wikipedia Title: Rhodionin

CALCULATED PROPERTIES

• Acid pKa: 8.060868
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 0.9339543
• LogD (pH = 7.4): 0.8470548
• Log P: 0.9351413
• Molar Refractivity: 107.4629 cm^3
• Polarizability: 41.504192 Å^3
• Polar Surface Area: 186.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false