methyl 7-methoxy-4-[7-methoxy-5-(methoxycarbonyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 67891
• Molecular Formular: C20H18O10
• Molecular Mass: 418.35092
• Monoisotopic Mass: 418.08999678
• SMILES: O1COc2c1c(cc(c2c1c2OCOc2c(cc1C(=O)OC)OC)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2
• InChI: InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
• InChIKey: JMZOMFYRADAWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methoxy-4-[7-methoxy-5-(methoxycarbonyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: methyl 7-methoxy-4-[7-methoxy-5-(methoxycarbonyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxole-5-carboxylate
• Synonyms: Bifendatatum

Database IDs

• CAS Number: 73536-69-3
• MDL Number: MFCD01751431
• PubChem SID: 162033626
• PubChem CID: 108213

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.5585494
• LogD (pH = 7.4): 2.5585494
• Log P: 2.5585494
• Molar Refractivity: 99.705 cm^3
• Polarizability: 40.22815 Å^3
• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%