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

• ChemBase ID: 171634
• Molecular Formular: C14H23NO9
• Molecular Mass: 349.33372
• Monoisotopic Mass: 349.13728132
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1c2c([nH]c1)cccc2.O.O.O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O.O.O.O
• InChI: InChI=1S/C14H17NO6.3H2O/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9;;;/h1-5,10-19H,6H2;3*1H2/t10-,11-,12+,13-,14-;;;/m1.../s1
• InChIKey: FAVNNZSQALVSCE-MRDGAMQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol trihydrate
• IUPAC Traditional name: indican trihydrate
• Synonyms: Plant Indican; Indican Trihydrate; 3-Indoxyl-β-D-glucopyranoside, Trihydrate

Database IDs

• CAS Number: 1328-73-0
• PubChem SID: 164227544
• PubChem CID: 2733789

CALCULATED PROPERTIES

• Acid pKa: 12.199911
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.49962568
• LogD (pH = 7.4): -0.49963248
• Log P: -0.4996256
• Molar Refractivity: 71.2698 cm^3
• Polarizability: 29.74737 Å^3
• Polar Surface Area: 115.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Grey Solid
• Melting Point: 57-58°C

Safety Information

• Storage Condition: -20°C Freezer