2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-3,4-dimethylphenyl)ethan-1-one

• ChemBase ID: 180925
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c1(c(c(c(cc1)C)C)O)C(=O)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc(c(c1O)C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18O4/c1-11-3-5-14(18(20)12(11)2)15(19)9-13-4-6-16-17(10-13)22-8-7-21-16/h3-6,10,20H,7-9H2,1-2H3
• InChIKey: QGZVETGDJVINJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-3,4-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-3,4-dimethylphenyl)ethanone

Database IDs

• PubChem SID: 164236835
• PubChem CID: 927558

CALCULATED PROPERTIES

• Acid pKa: 10.578092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2516394
• LogD (pH = 7.4): 4.251357
• Log P: 4.251643
• Molar Refractivity: 84.2034 cm^3
• Polarizability: 32.098057 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds