(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 157575
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1cc(ccc1[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O
• InChI: InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
• InChIKey: PADQINQHPQKXNL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (+)-dihydrokaempferol
• Synonyms: Aromadendrol; Aromadendrin; (+)-Aromadendrol; (+)-Dihydrokaempferol; (2R,3R)-3,4′,5,7-Tetrahydroxyflavanone; (2R,3R)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one; Aromadendrin; Katuranin; Dihydrokaempferol

Database IDs

• CAS Number: 480-20-6
• MDL Number: MFCD00189454
• PubChem SID: 162251712
• PubChem CID: 122850

CALCULATED PROPERTIES

• Acid pKa: 7.749666
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.1175299
• LogD (pH = 7.4): 1.9584209
• Log P: 2.1199496
• Molar Refractivity: 72.628 cm^3
• Polarizability: 27.950457 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: ≥90.0% (HPLC); 98.5
• Grade: analytical standard
• Impurities: ≤10% residual solvents; ≤5.0% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C15H12O6