methyl 5-[5-(acetyloxy)-2-methyl-1-benzofuran-3-carbonyloxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 190875
• Molecular Formular: C23H18O8
• Molecular Mass: 422.38422
• Monoisotopic Mass: 422.10016754
• SMILES: c1(c(oc2c1cc(OC(=O)C)cc2)C)C(=O)Oc1cc2c(c(oc2cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1cc(cc2)OC(=O)c1c(C)oc2c1cc(cc2)OC(=O)C
• InChI: InChI=1S/C23H18O8/c1-11-20(22(25)27-4)16-10-15(6-8-18(16)28-11)31-23(26)21-12(2)29-19-7-5-14(9-17(19)21)30-13(3)24/h5-10H,1-4H3
• InChIKey: TXMPZLDHMYTXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[5-(acetyloxy)-2-methyl-1-benzofuran-3-carbonyloxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 5-[5-(acetyloxy)-2-methyl-1-benzofuran-3-carbonyloxy]-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164246785
• PubChem CID: 2891608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9627886
• LogD (pH = 7.4): 3.9627886
• Log P: 3.9627886
• Molar Refractivity: 109.0002 cm^3
• Polarizability: 43.64294 Å^3
• Polar Surface Area: 105.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds