5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 305907
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(cc(c2c(c1CC=C(C)C)occ(c2=O)c1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2CC=C(C)C)O
• InChI: InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18(23)19-20(24)16(11-26-21(15)19)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3
• InChIKey: DDLPIQXHEKZHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: gancanin M
• Synonyms: Gancaonin M

Database IDs

• CAS Number: 129145-51-3

CALCULATED PROPERTIES

• Acid pKa: 6.380377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8978996
• LogD (pH = 7.4): 3.8526785
• Log P: 4.9513335
• Molar Refractivity: 100.408 cm^3
• Polarizability: 37.957893 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder