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

• ChemBase ID: 61347
• Molecular Formular: C16H10O5
• Molecular Mass: 282.2476
• Monoisotopic Mass: 282.05282342
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C16H10O5/c17-10-2-3-11-13(7-10)21-15(16(11)18)6-9-1-4-12-14(5-9)20-8-19-12/h1-7,17H,8H2/b15-6-
• InChIKey: VDONNSGYFLFOCD-UUASQNMZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06493721
• PubChem SID: 162027088
• PubChem CID: 1807736

CALCULATED PROPERTIES

• Acid pKa: 7.6524105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5189173
• LogD (pH = 7.4): 2.330752
• Log P: 2.5219424
• Molar Refractivity: 74.7941 cm^3
• Polarizability: 28.362059 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.582

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds