3,5,7-trihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

• ChemBase ID: 129598
• Molecular Formular: C21H20O12
• Molecular Mass: 464.3763
• Monoisotopic Mass: 464.09547608
• SMILES: c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)C(C(C1O)O)O
• InChI: InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2
• InChIKey: OIUBYZLTFSLSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
• IUPAC Traditional name: spiraeoside
• Synonyms: Spiraeosid; Spiraein; Quercetin-4'-glucoside; Quercetin 4'-O-glucoside; Quercetin-4-O-β-D-glucoside; Spiraeoside

Database IDs

• CAS Number: 20229-56-5
• Beilstein Number: 68011
• PubChem SID: 162223888
• PubChem CID: 12442954; 5320844
• Wikipedia Title: Spiraeoside

CALCULATED PROPERTIES

• Acid pKa: 6.4428673
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -0.15828268
• LogD (pH = 7.4): -1.1044408
• Log P: -0.111768626
• Molar Refractivity: 109.0066 cm^3
• Polarizability: 42.192753 Å^3
• Polar Surface Area: 206.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false