(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 306345
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(c(c(c2c(c1C)O[C@@H](CC2=O)c1ccc(cc1)O)O)C)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O
• InChI: InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1
• InChIKey: DYHOLQACRGJEHX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: farrerol
• Synonyms: Farrerol

Database IDs

• CAS Number: 24211-30-1

CALCULATED PROPERTIES

• Acid pKa: 8.567559
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.8615816
• LogD (pH = 7.4): 3.8333287
• Log P: 3.8619509
• Molar Refractivity: 81.3722 cm^3
• Polarizability: 30.812572 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder