1-[4-hydroxy-3-(2-hydroxy-3-methoxy-5-propanoylphenyl)-5-methoxyphenyl]propan-1-one

• ChemBase ID: 186026
• Molecular Formular: C20H22O6
• Molecular Mass: 358.38508
• Monoisotopic Mass: 358.14163842
• SMILES: c1(c2c(c(cc(c2)C(=O)CC)OC)O)c(c(cc(c1)C(=O)CC)OC)O
• Canonical SMILES: CCC(=O)c1cc(OC)c(c(c1)c1cc(cc(c1O)OC)C(=O)CC)O
• InChI: InChI=1S/C20H22O6/c1-5-15(21)11-7-13(19(23)17(9-11)25-3)14-8-12(16(22)6-2)10-18(26-4)20(14)24/h7-10,23-24H,5-6H2,1-4H3
• InChIKey: TUPHAQHTEFJHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-3-(2-hydroxy-3-methoxy-5-propanoylphenyl)-5-methoxyphenyl]propan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-3-(2-hydroxy-3-methoxy-5-propanoylphenyl)-5-methoxyphenyl]propan-1-one

Database IDs

• PubChem SID: 164241936
• PubChem CID: 1747919

CALCULATED PROPERTIES

• Acid pKa: 7.503882
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2101102
• LogD (pH = 7.4): 2.9441001
• Log P: 3.2143648
• Molar Refractivity: 98.1418 cm^3
• Polarizability: 38.678 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds