8-[(1E)-3-(2-hydroxy-4,5-dimethylphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase ID: 184869
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(cc(c(cc1O)C)C)C(=O)/C=C/c1c2c(cc(C(=O)O)c1)COCO2
• Canonical SMILES: OC(=O)c1cc(/C=C/C(=O)c2cc(C)c(cc2O)C)c2c(c1)COCO2
• InChI: InChI=1S/C20H18O6/c1-11-5-16(18(22)6-12(11)2)17(21)4-3-13-7-14(20(23)24)8-15-9-25-10-26-19(13)15/h3-8,22H,9-10H2,1-2H3,(H,23,24)/b4-3+
• InChIKey: QPXPMZIQVSHHIV-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1E)-3-(2-hydroxy-4,5-dimethylphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-[(1E)-3-(2-hydroxy-4,5-dimethylphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

Database IDs

• PubChem SID: 164240779
• PubChem CID: 5930425

CALCULATED PROPERTIES

• Acid pKa: 4.22146
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.279171
• LogD (pH = 7.4): 1.5348047
• Log P: 4.577867
• Molar Refractivity: 97.0673 cm^3
• Polarizability: 36.13657 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds