(3aS,5S,7aR)-2-benzyl-5-hydroxy-octahydro-1H-isoindole-1,3-dione

• ChemBase ID: 280259
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CC[C@@H](C2)O)Cc1ccccc1
• Canonical SMILES: O[C@H]1CC[C@@H]2[C@H](C1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C15H17NO3/c17-11-6-7-12-13(8-11)15(19)16(14(12)18)9-10-4-2-1-3-5-10/h1-5,11-13,17H,6-9H2/t11-,12+,13-/m0/s1
• InChIKey: UPGLLRCHIDSWQL-XQQFMLRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5S,7aR)-2-benzyl-5-hydroxy-octahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: (3aS,5S,7aR)-2-benzyl-5-hydroxy-hexahydroisoindole-1,3-dione
• Synonyms: (3aS,5S,7aR)-2-benzyl-5-hydroxyhexahydro-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD09702287
• PubChem SID: 180665790
• PubChem CID: 16228921

CALCULATED PROPERTIES

• Acid pKa: 15.231087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0793431
• LogD (pH = 7.4): 1.0793431
• Log P: 1.0793431
• Molar Refractivity: 70.009 cm^3
• Polarizability: 27.352755 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.317

Product Information

• Purity: 95%