2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

• ChemBase ID: 128231
• Molecular Formular: C16H12O8
• Molecular Mass: 332.26168
• Monoisotopic Mass: 332.05321734
• SMILES: COc1c(cc(cc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O
• Canonical SMILES: COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O
• InChI: InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3
• InChIKey: HKEQVXVLTOSXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
• IUPAC Traditional name: mearnsetin
• Synonyms: Mearnsetin; 4'methylmyricetin; Mearnsetin

Database IDs

• CAS Number: 16805-10-0
• PubChem SID: 162222540
• PubChem CID: 10359384
• Wikipedia Title: Mearnsetin

CALCULATED PROPERTIES

• Acid pKa: 6.3808603
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.9451797
• LogD (pH = 7.4): 0.8632544
• Log P: 1.9986281
• Molar Refractivity: 83.3254 cm^3
• Polarizability: 30.974863 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder