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

• ChemBase ID: 125932
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1cc(ccc1C1C(C(=O)c2c(cc(cc2O1)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)C1Oc2cc(O)cc(c2C(=O)C1O)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
• InChIKey: PADQINQHPQKXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: aromadedrin
• Synonyms: Aromadedrin; Dihydrokaempferol; Aromadendrol; (+)-Aromadendrin; (+)-Dihydrokaempferol; Aromadendrin

Database IDs

• CAS Number: 480-20-6
• PubChem SID: 162220275
• PubChem CID: 662; 122850
• CHEBI ID: 15401
• CHEMBL: 9323
• Chemspider ID: 109514
• Wikipedia Title: Aromadendrin

CALCULATED PROPERTIES

• Acid pKa: 7.805744
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.1178222
• LogD (pH = 7.4): 1.9761662
• 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