3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propyl-4H-chromen-4-one

• ChemBase ID: 181373
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1CCC)cc(c(c2)CC)O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1oc2cc(O)c(cc2c(=O)c1c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C21H20O5/c1-3-5-17-20(13-6-7-16-19(9-13)25-11-24-16)21(23)14-8-12(4-2)15(22)10-18(14)26-17/h6-10,22H,3-5,11H2,1-2H3
• InChIKey: LXCIVIWESVQFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one

Database IDs

• PubChem SID: 164237283
• PubChem CID: 5428922

CALCULATED PROPERTIES

• Acid pKa: 6.726176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7595005
• LogD (pH = 7.4): 4.0405655
• Log P: 4.7843904
• Molar Refractivity: 98.0743 cm^3
• Polarizability: 37.468117 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