ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate

• ChemBase ID: 225725
• Molecular Formular: C22H28O8
• Molecular Mass: 420.45292
• Monoisotopic Mass: 420.17841786
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1c(OCC(C)C)c(OC)ccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1cccc(c1OCC(C)C)OC
• InChI: InChI=1S/C22H28O8/c1-5-28-19(25)10-16(22-20(26)17(24)9-14(11-23)30-22)15-7-6-8-18(27-4)21(15)29-12-13(2)3/h6-9,13,16,23,26H,5,10-12H2,1-4H3
• InChIKey: ISSNELXKMUDJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate
• IUPAC Traditional name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate

Database IDs

• PubChem SID: 164281635
• PubChem CID: 71753501

CALCULATED PROPERTIES

• Acid pKa: 9.107985
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2787724
• LogD (pH = 7.4): 2.2704568
• Log P: 2.2788794
• Molar Refractivity: 112.6301 cm^3
• Polarizability: 42.770084 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds