3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-2-propyl-4H-chromen-4-one

• ChemBase ID: 181671
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1CCC)cc(c(c2)CC)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1oc2cc(O)c(cc2c(=O)c1c1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C22H22O5/c1-3-5-18-21(14-6-7-17-20(11-14)26-9-8-25-17)22(24)15-10-13(4-2)16(23)12-19(15)27-18/h6-7,10-12,23H,3-5,8-9H2,1-2H3
• InChIKey: ZAAKASAEKAXHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-2-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one

Database IDs

• PubChem SID: 164237581
• PubChem CID: 5428923

CALCULATED PROPERTIES

• Acid pKa: 6.726194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6494007
• LogD (pH = 7.4): 3.9304788
• Log P: 4.674289
• Molar Refractivity: 103.2648 cm^3
• Polarizability: 39.310024 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds