ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoate

• ChemBase ID: 225603
• Molecular Formular: C20H22O9
• Molecular Mass: 406.38328
• Monoisotopic Mass: 406.12638228
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc2c(c(c1)OC)OCCO2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1cc(OC)c2c(c1)OCCO2
• InChI: InChI=1S/C20H22O9/c1-3-26-17(23)9-13(19-18(24)14(22)8-12(10-21)29-19)11-6-15(25-2)20-16(7-11)27-4-5-28-20/h6-8,13,21,24H,3-5,9-10H2,1-2H3
• InChIKey: INCQSXHOCWZSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
• IUPAC Traditional name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoate

Database IDs

• PubChem SID: 164281513
• PubChem CID: 71753387

CALCULATED PROPERTIES

• Acid pKa: 8.834347
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.70517904
• LogD (pH = 7.4): 0.68969667
• Log P: 0.70538
• Molar Refractivity: 103.3801 cm^3
• Polarizability: 39.122044 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds