propan-2-yl 5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 185852
• Molecular Formular: C17H20O6
• Molecular Mass: 320.3371
• Monoisotopic Mass: 320.12598836
• SMILES: c1(c(oc2c1cc(OC(C(=O)OC)C)cc2)C)C(=O)OC(C)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)c(C(=O)OC(C)C)c(o2)C)C
• InChI: InChI=1S/C17H20O6/c1-9(2)21-17(19)15-10(3)23-14-7-6-12(8-13(14)15)22-11(4)16(18)20-5/h6-9,11H,1-5H3
• InChIKey: INNNWTRXNLZXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: isopropyl 5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164241762
• PubChem CID: 3676015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.143761
• LogD (pH = 7.4): 3.143761
• Log P: 3.143761
• Molar Refractivity: 83.0523 cm^3
• Polarizability: 33.406784 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds