(2E)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 256431
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: c12O/C(=C/c3cc4c(OCO4)cc3)/C(=O)c1ccc(c2C)O
• Canonical SMILES: O=C1/C(=C\c2ccc3c(c2)OCO3)/Oc2c1ccc(c2C)O
• InChI: InChI=1S/C17H12O5/c1-9-12(18)4-3-11-16(19)15(22-17(9)11)7-10-2-5-13-14(6-10)21-8-20-13/h2-7,18H,8H2,1H3/b15-7+
• InChIKey: AWXYMGVAGFPRNB-VIZOYTHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2E)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-7-methyl-1-benzofuran-3-one
• Synonyms: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-7-methyl-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD06492708
• PubChem SID: 164312341
• PubChem CID: 1782037

CALCULATED PROPERTIES

• Acid pKa: 8.094996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.034269
• LogD (pH = 7.4): 2.9560964
• Log P: 3.035364
• Molar Refractivity: 79.8353 cm^3
• Polarizability: 30.12402 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.031

Product Information

• Purity: 95%