3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dihydrofuran-2-one

• ChemBase ID: 305920
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c12c(ccc(c1)CC1=C(COC1=O)Cc1cc3c(cc1)OCO3)OCO2
• Canonical SMILES: O=C1OCC(=C1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8H,5-6,9-11H2
• InChIKey: DQUXXEYAJDQQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)-5H-furan-2-one
• Synonyms: 2,3-Di(3',4'-methylenedioxybenzyl) -2-buten-4-olide

Database IDs

• CAS Number: 137809-97-3

CALCULATED PROPERTIES

• Acid pKa: 14.839207
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5787396
• LogD (pH = 7.4): 3.5787396
• Log P: 3.5787396
• Molar Refractivity: 90.8123 cm^3
• Polarizability: 35.723537 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder