ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]propanoate

• ChemBase ID: 225642
• Molecular Formular: C21H22O8
• Molecular Mass: 402.39458
• Monoisotopic Mass: 402.13146766
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc(c(cc1)OCC#C)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc(c(c1)OC)OCC#C
• InChI: InChI=1S/C21H22O8/c1-4-8-28-17-7-6-13(9-18(17)26-3)15(11-19(24)27-5-2)21-20(25)16(23)10-14(12-22)29-21/h1,6-7,9-10,15,22,25H,5,8,11-12H2,2-3H3
• InChIKey: QKQBSFPIBYXQSM-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-(prop-2-yn-1-yloxy)phenyl]propanoate
• IUPAC Traditional name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]propanoate

Database IDs

• PubChem SID: 164281552
• PubChem CID: 71753422

CALCULATED PROPERTIES

• Acid pKa: 8.918496
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2624937
• LogD (pH = 7.4): 1.2496977
• Log P: 1.2626593
• Molar Refractivity: 106.4661 cm^3
• Polarizability: 39.854343 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds