2-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 180975
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(C(=O)Cc2cc3c(OCO3)cc2)c(cc(c(c1)CC)OC)O
• Canonical SMILES: COc1cc(O)c(cc1CC)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18O5/c1-3-12-8-13(15(20)9-17(12)21-2)14(19)6-11-4-5-16-18(7-11)23-10-22-16/h4-5,7-9,20H,3,6,10H2,1-2H3
• InChIKey: DWPRZCXHMUDAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethanone

Database IDs

• PubChem SID: 164236885
• PubChem CID: 601744

CALCULATED PROPERTIES

• Acid pKa: 10.408537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.135215
• LogD (pH = 7.4): 4.1347976
• Log P: 4.13522
• Molar Refractivity: 85.0359 cm^3
• Polarizability: 32.860367 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds