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

• ChemBase ID: 225546
• Molecular Formular: C25H34O7
• Molecular Mass: 446.53326
• Monoisotopic Mass: 446.23045343
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(CC(=O)OCC)c1ccc(cc1)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)C(c1oc(CO)cc(=O)c1O)CC(=O)OCC
• InChI: InChI=1S/C25H34O7/c1-3-5-6-7-8-9-14-31-19-12-10-18(11-13-19)21(16-23(28)30-4-2)25-24(29)22(27)15-20(17-26)32-25/h10-13,15,21,26,29H,3-9,14,16-17H2,1-2H3
• InChIKey: CRYMJFVJUIXMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281456
• PubChem CID: 71753334

CALCULATED PROPERTIES

• Acid pKa: 9.018208
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.2942896
• LogD (pH = 7.4): 4.284087
• Log P: 4.294421
• Molar Refractivity: 124.7003 cm^3
• Polarizability: 47.569065 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds