2,3-dihydrospiro[isoindole-1,4'-oxane]

• ChemBase ID: 800596
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1ccc2CNC3(c2c1)CCOCC3
• Canonical SMILES: O1CCC2(CC1)NCc1c2cccc1
• InChI: InChI=1S/C12H15NO/c1-2-4-11-10(3-1)9-13-12(11)5-7-14-8-6-12/h1-4,13H,5-9H2
• InChIKey: MLMLLHZTQWROFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydrospiro[isoindole-1,4'-oxane]
• IUPAC Traditional name: 2,3-dihydrospiro[isoindole-1,4'-oxane]
• Synonyms: 2,2',3,3',5',6'-HEXAHYDROSPIRO[ISOINDOLE-1,4'-PYRAN]

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0167725
• LogD (pH = 7.4): -0.98902655
• Log P: 1.1677767
• Molar Refractivity: 56.2257 cm^3
• Polarizability: 22.140717 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%