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

• ChemBase ID: 216383
• Molecular Formular: C18H15NO8
• Molecular Mass: 373.3136
• Monoisotopic Mass: 373.07976645
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1cc3c(OCO3)cc1)oc(cc2=O)CO
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccc3c(c1)OCO3)oc(cc2=O)CO
• InChI: InChI=1S/C18H15NO8/c1-23-18(22)14-13(8-2-3-11-12(4-8)25-7-24-11)16-15(27-17(14)19)10(21)5-9(6-20)26-16/h2-5,13,20H,6-7,19H2,1H3
• InChIKey: UDSNDUKMXRWEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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: methyl 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: 164272293
• PubChem CID: 16406744

CALCULATED PROPERTIES

• Acid pKa: 14.347339
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.45224997
• LogD (pH = 7.4): 0.4525746
• Log P: 0.45257878
• Molar Refractivity: 102.7593 cm^3
• Polarizability: 35.012177 Å^3
• Polar Surface Area: 126.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds