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

• ChemBase ID: 180949
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CC)O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1oc2cc(O)c(cc2c(=O)c1c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H18O5/c1-3-11-7-13-17(9-14(11)21)25-15(4-2)19(20(13)22)12-5-6-16-18(8-12)24-10-23-16/h5-9,21H,3-4,10H2,1-2H3
• InChIKey: TZJIZXMKZQKKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236859
• PubChem CID: 5413050

CALCULATED PROPERTIES

• Acid pKa: 6.726234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.314935
• LogD (pH = 7.4): 3.5960429
• Log P: 4.339822
• Molar Refractivity: 93.4733 cm^3
• Polarizability: 35.629467 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds