(2R,5S)-2-(2,3-dihydro-1H-indol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 58765
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: c1ccc2c(c1)CCN2[C@@H]1OC([C@@H](O)C(O)C1O)CO
• Canonical SMILES: OCC1O[C@H](C(C([C@@H]1O)O)O)N1CCc2c1cccc2
• InChI: InChI=1S/C14H19NO5/c16-7-10-11(17)12(18)13(19)14(20-10)15-6-5-8-3-1-2-4-9(8)15/h1-4,10-14,16-19H,5-7H2/t10?,11-,12?,13?,14-/m1/s1
• InChIKey: LDRVOIOWMVOAJP-YZYFRFPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S)-2-(2,3-dihydro-1H-indol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,5S)-2-(2,3-dihydroindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: (2R,3S,4S,5S)-2-(2,3-Dihydro-1H-indol-1-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Database IDs

• MDL Number: MFCD16618453
• PubChem SID: 162063528
• PubChem CID: 51342099

CALCULATED PROPERTIES

• Acid pKa: 12.444879
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.292784
• LogD (pH = 7.4): -0.29278788
• Log P: -0.29278398
• Molar Refractivity: 71.4583 cm^3
• Polarizability: 27.912733 Å^3
• Polar Surface Area: 93.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false