1,4-dimethyl (3E)-2-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxol-5-ylmethylidene)butanedioate

• ChemBase ID: 304945
• Molecular Formular: C22H20O8
• Molecular Mass: 412.3894
• Monoisotopic Mass: 412.1158176
• SMILES: c12c(ccc(c1)/C=C(\C(Cc1ccc3c(c1)OCO3)C(=O)OC)/C(=O)OC)OCO2
• Canonical SMILES: COC(=O)/C(=C/c1ccc2c(c1)OCO2)/C(C(=O)OC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20O8/c1-25-21(23)15(7-13-3-5-17-19(9-13)29-11-27-17)16(22(24)26-2)8-14-4-6-18-20(10-14)30-12-28-18/h3-7,9-10,16H,8,11-12H2,1-2H3/b15-7+
• InChIKey: MHPJAZYITXHVOI-VIZOYTHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (3E)-2-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxol-5-ylmethylidene)butanedioate
• IUPAC Traditional name: 1,4-dimethyl (3E)-2-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxol-5-ylmethylidene)butanedioate
• Synonyms: Dehydroheliobuphthalmin

Database IDs

• CAS Number: 103001-05-4

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5489109
• LogD (pH = 7.4): 3.5489109
• Log P: 3.5489109
• Molar Refractivity: 104.0259 cm^3
• Polarizability: 41.014763 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil