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

• ChemBase ID: 182659
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1O)occ(c2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14O5/c1-2-10-5-12-16(7-14(10)19)21-8-13(18(12)20)11-3-4-15-17(6-11)23-9-22-15/h3-8,19H,2,9H2,1H3
• InChIKey: NYLAUQQLZPDQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238569
• PubChem CID: 5399632

CALCULATED PROPERTIES

• Acid pKa: 6.7352633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5908375
• LogD (pH = 7.4): 2.8785925
• Log P: 3.6152265
• Molar Refractivity: 83.1302 cm^3
• Polarizability: 31.955158 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds