(6E,8S,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-octahydroindolizin-8-ol

• ChemBase ID: 129176
• Molecular Formular: C16H29NO
• Molecular Mass: 251.40756
• Monoisotopic Mass: 251.22491455
• SMILES: O[C@]1(C/C(=C\[C@H](C)CCCC)/CN2[C@H]1CCC2)C
• Canonical SMILES: CCCC[C@H](/C=C\1/CN2CCC[C@H]2[C@@](C1)(C)O)C
• InChI: InChI=1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/b14-10+/t13-,15+,16+/m1/s1
• InChIKey: OKTQTXDNHCOLHT-QUQBVAGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E,8S,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-octahydroindolizin-8-ol
• IUPAC Traditional name: (6E,8S,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-hexahydroindolizin-8-ol
• Synonyms: Pumiliotoxin 251D; Pumiliotoxin 251D

Database IDs

• CAS Number: 73376-35-9
• PubChem SID: 162223473
• PubChem CID: 71308260; 6440480
• CHEBI ID: 35596
• CHEMBL: 358960
• Chemspider ID: 4944741
• Wikipedia Title: Pumiliotoxin_251D

CALCULATED PROPERTIES

• Acid pKa: 14.358953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21276264
• LogD (pH = 7.4): 0.57728016
• Log P: 3.2589827
• Molar Refractivity: 78.1392 cm^3
• Polarizability: 30.668976 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Main Hazard: Toxic