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

• ChemBase ID: 183430
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H18O5/c1-3-12-8-14-17(10-15(12)21)25-11(2)19(20(14)22)13-4-5-16-18(9-13)24-7-6-23-16/h4-5,8-10,21H,3,6-7H2,1-2H3
• InChIKey: LMITXBAIZCENSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239340
• PubChem CID: 5399648

CALCULATED PROPERTIES

• Acid pKa: 6.727204
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6823657
• LogD (pH = 7.4): 2.9641879
• Log P: 3.7071984
• Molar Refractivity: 94.1398 cm^3
• Polarizability: 35.632076 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds