2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 157432
• Molecular Formular: C21H20O11
• Molecular Mass: 448.3769
• Monoisotopic Mass: 448.10056146
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
• InChIKey: OXGUCUVFOIWWQJ-HQBVPOQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: quercitrin
• Synonyms: Quercetin 3-rhamnoside; Quercitrin; Quercetin 3-O-rhamnoside; 槲皮素 3-鼠李糖甙; 槲皮苷

Database IDs

• CAS Number: 522-12-3
• EC Number: 208-322-5
• MDL Number: MFCD00016932
• Beilstein Number: 68135
• PubChem SID: 162251569
• PubChem CID: 5280459

CALCULATED PROPERTIES

• Acid pKa: 6.3724055
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 0.8476239
• LogD (pH = 7.4): -0.25313708
• Log P: 0.9020747
• Molar Refractivity: 107.7318 cm^3
• Polarizability: 41.505062 Å^3
• Polar Surface Area: 186.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Safety Information

• RTECS: UZ5950000
• German water hazard class: 3

Product Information

• Purity: 99.0
• Grade: primary reference standard
• Empirical Formula (Hill Notation): C21H20O11

DETAILS

Sigma Aldrich - 00740580

Application
Reference standard in the analysis of herbal medicinal products.
General description
Produced and qualified by HWI AnalytikExact content by quantitative NMR can be found on the certificate