methyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase ID: 192210
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: C1(=C(OC2=C(C1c1cc3c(OCO3)cc1)C(=O)CCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(N)OC2=C(C1c1ccc3c(c1)OCO3)C(=O)CCC2
• InChI: InChI=1S/C18H17NO6/c1-22-18(21)16-14(9-5-6-11-13(7-9)24-8-23-11)15-10(20)3-2-4-12(15)25-17(16)19/h5-7,14H,2-4,8,19H2,1H3
• InChIKey: LKJPAWYTDDAKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

Database IDs

• PubChem SID: 164248120
• PubChem CID: 4520207

CALCULATED PROPERTIES

• Acid pKa: 19.413372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.648469
• LogD (pH = 7.4): 1.6498766
• Log P: 1.6498946
• Molar Refractivity: 97.5726 cm^3
• Polarizability: 33.848625 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds