2H-1,3-benzodioxol-5-ylmethyl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 190202
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: C(=O)(c1cc2c(OCO2)cc1)OCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12O6/c17-16(11-2-4-13-15(6-11)22-9-20-13)18-7-10-1-3-12-14(5-10)21-8-19-12/h1-6H,7-9H2
• InChIKey: FFPTUNHKEQKODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-5-ylmethyl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-ylmethyl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164246112
• PubChem CID: 885287

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9476628
• LogD (pH = 7.4): 2.9476628
• Log P: 2.9476628
• Molar Refractivity: 74.2297 cm^3
• Polarizability: 29.32946 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds