ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carboxylate

• ChemBase ID: 216243
• Molecular Formular: C19H17NO8
• Molecular Mass: 387.34018
• Monoisotopic Mass: 387.09541651
• SMILES: c12c(C(C(=C(O1)N)C(=O)OCC)c1cc3c(OCO3)cc1)oc(cc2=O)CO
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccc3c(c1)OCO3)oc(cc2=O)CO
• InChI: InChI=1S/C19H17NO8/c1-2-24-19(23)15-14(9-3-4-12-13(5-9)26-8-25-12)17-16(28-18(15)20)11(22)6-10(7-21)27-17/h3-6,14,21H,2,7-8,20H2,1H3
• InChIKey: AVIBKBXCESPSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

Database IDs

• PubChem SID: 164272153
• PubChem CID: 16406655

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.80905867
• LogD (pH = 7.4): 0.80938256
• Log P: 0.80938673
• Molar Refractivity: 107.5079 cm^3
• Polarizability: 36.835403 Å^3
• Polar Surface Area: 126.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.347339
• H Acceptors: 8
• H Donor: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds