benzyl (3R)-2'-amino-2,5'-dioxo-1,2,7',8'-tetrahydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate

• ChemBase ID: 184495
• Molecular Formular: C23H18N2O6
• Molecular Mass: 418.39882
• Monoisotopic Mass: 418.11648631
• SMILES: [C@]12(C(=C(OC3=C1C(=O)OCC3)N)C(=O)OCc1ccccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C(C1=C(N)OC2=C([C@]31C(=O)Nc1c3cccc1)C(=O)OCC2)OCc1ccccc1
• InChI: InChI=1S/C23H18N2O6/c24-19-18(21(27)30-12-13-6-2-1-3-7-13)23(17-16(31-19)10-11-29-20(17)26)14-8-4-5-9-15(14)25-22(23)28/h1-9H,10-12,24H2,(H,25,28)/t23-/m1/s1
• InChIKey: ZFEMUSUZEGYWTE-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3R)-2'-amino-2,5'-dioxo-1,2,7',8'-tetrahydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate
• IUPAC Traditional name: benzyl (3R)-2'-amino-2,5'-dioxo-7',8'-dihydro-1H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate

Database IDs

• PubChem SID: 164240405
• PubChem CID: 16395989

CALCULATED PROPERTIES

• Acid pKa: 12.773265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9693897
• LogD (pH = 7.4): 1.9703807
• Log P: 1.9703951
• Molar Refractivity: 121.448 cm^3
• Polarizability: 42.10506 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds