(3aR,5S,6S,7aS)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 309236
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1[C@@H]([C@H](C[C@@H]2[C@H]1CNC2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1O
• InChI: InChI=1S/C8H15NO2/c10-7-1-5-3-9-4-6(5)2-8(7)11/h5-11H,1-4H2/t5-,6+,7-,8-/m0/s1
• InChIKey: DRMYYXZTYHVCSQ-YWIQKCBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-octahydro-1H-isoindole-5,6-diol
• Synonyms: rac-(3aR,5S,6S,7aS)-octahydro-1H-isoindole-5,6-diol

Database IDs

• MDL Number: MFCD19982726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.332626
• LogD (pH = 7.4): -4.158431
• Log P: -1.093346
• Molar Refractivity: 41.6084 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 52.49 Å^2