3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one

• ChemBase ID: 305477
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c1(c(ccc(c1)C(=O)C(c1cc(c(cc1)O)OC)CO)O)OC
• Canonical SMILES: OCC(C(=O)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C17H18O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,18-20H,9H2,1-2H3
• InChIKey: QMYGRGKKZBRZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
• Synonyms: Evofolin B

Database IDs

• CAS Number: 168254-96-4

CALCULATED PROPERTIES

• Acid pKa: 8.225059
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.704164
• LogD (pH = 7.4): 1.6447482
• Log P: 1.7049751
• Molar Refractivity: 84.4201 cm^3
• Polarizability: 32.398815 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder