2-(3,4-dihydroxyphenyl)-2-ethoxy-3,5,7-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 306107
• Molecular Formular: C20H20O9
• Molecular Mass: 404.3674
• Monoisotopic Mass: 404.11073222
• SMILES: c1(cc(c2c(c1)OC(C(C2=O)(O)CC(=O)C)(c1cc(c(cc1)O)O)OCC)O)O
• Canonical SMILES: CCOC1(Oc2cc(O)cc(c2C(=O)C1(O)CC(=O)C)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C20H20O9/c1-3-28-20(11-4-5-13(23)14(24)6-11)19(27,9-10(2)21)18(26)17-15(25)7-12(22)8-16(17)29-20/h4-8,22-25,27H,3,9H2,1-2H3
• InChIKey: MKRMEFNBLYQLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-2-ethoxy-3,5,7-trihydroxy-3-(2-oxopropyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)-2-ethoxy-3,5,7-trihydroxy-3-(2-oxopropyl)-1-benzopyran-4-one
• Synonyms: 2-Ethoxy-3-acetonyltaxifolin

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 7.679722
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 2.7443728
• LogD (pH = 7.4): 2.5610704
• Log P: 2.747214
• Molar Refractivity: 99.8758 cm^3
• Polarizability: 38.608692 Å^3
• Polar Surface Area: 153.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder