(1S,6S,7R,8R,8aS)-octahydroindolizine-1,6,7,8-tetrol

• ChemBase ID: 1586
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]12
• Canonical SMILES: O[C@@H]1[C@@H](O)CN2[C@H]([C@H]1O)[C@@H](O)CC2
• InChI: InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6-,7+,8+/m0/s1
• InChIKey: JDVVGAQPNNXQDW-QYYLWSOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6S,7R,8R,8aS)-octahydroindolizine-1,6,7,8-tetrol
• IUPAC Traditional name: (1S,6S,7R,8R,8aS)-octahydroindolizine-1,6,7,8-tetrol
• Synonyms: (1s,6s,7r,8r,8ar)-1,6,7,8-Tetrahydroxyindolizidine

Database IDs

• CAS Number: 79831-76-8
• PubChem SID: 160965043; 46507978
• PubChem CID: 11063191

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890403
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.7346234
• LogD (pH = 7.4): -4.122846
• Log P: -2.5544934
• Molar Refractivity: 44.4357 cm^3
• Polarizability: 18.122393 Å^3
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.13
• LOG S: 0.77
• Solubility (Water): 1.11e+03 g/l

DETAILS

DrugBank - DB01816

Drug information: experimental