methyl 7-(acetyloxy)-2,2-diphenyl-2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 43031
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: C1(Oc2c(O1)cc(C(=O)OC)cc2OC(=O)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)c1cc2OC(Oc2c(c1)OC(=O)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H18O6/c1-15(24)27-19-13-16(22(25)26-2)14-20-21(19)29-23(28-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14H,1-2H3
• InChIKey: OLFOKCRUFHKNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-(acetyloxy)-2,2-diphenyl-2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: methyl 7-(acetyloxy)-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
• Synonyms: Methyl 7-(acetyloxy)-2,2-diphenyl-1,3-benzodioxole-5-carboxylate

Database IDs

• MDL Number: MFCD08056698
• PubChem SID: 162047794
• PubChem CID: 18526072

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1062474
• LogD (pH = 7.4): 5.1062474
• Log P: 5.1062474
• Molar Refractivity: 104.2435 cm^3
• Polarizability: 40.81526 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%