ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}propanoate

• ChemBase ID: 225540
• Molecular Formular: C22H26O8
• Molecular Mass: 418.43704
• Monoisotopic Mass: 418.16276779
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc(c(OCC(=C)C)cc1)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc(c(c1)OC)OCC(=C)C
• InChI: InChI=1S/C22H26O8/c1-5-28-20(25)10-16(22-21(26)17(24)9-15(11-23)30-22)14-6-7-18(19(8-14)27-4)29-12-13(2)3/h6-9,16,23,26H,2,5,10-12H2,1,3-4H3
• InChIKey: OQDSDBSDFAAEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}propanoate
• IUPAC Traditional name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}propanoate

Database IDs

• PubChem SID: 164281450
• PubChem CID: 71753329

CALCULATED PROPERTIES

• Acid pKa: 8.947394
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0090325
• LogD (pH = 7.4): 1.9970486
• Log P: 2.0091872
• Molar Refractivity: 112.3306 cm^3
• Polarizability: 42.52244 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