(7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-octahydroindolizine-7,8-diol

• ChemBase ID: 125688
• Molecular Formular: C16H29NO2
• Molecular Mass: 267.40696
• Monoisotopic Mass: 267.21982917
• SMILES: O[C@@H]1/C(=C\[C@H](C)CCCC)/CN2[C@H]([C@]1(O)C)CCC2
• Canonical SMILES: CCCC[C@H](/C=C\1/CN2CCC[C@H]2[C@@]([C@@H]1O)(C)O)C
• InChI: InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/t12-,14+,15-,16-/m1/s1
• InChIKey: LWXKAVPXEDNHLL-SLBVQIDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-octahydroindolizine-7,8-diol
• IUPAC Traditional name: (7R,8R,8aS)-8-methyl-6-[(2R)-2-methylhexylidene]-hexahydroindolizine-7,8-diol
• Synonyms: Allopumiliotoxin 267A

Database IDs

• CAS Number: 73376-38-2
• PubChem SID: 162220038
• PubChem CID: 14239577; 5470308
• Chemspider ID: 4580699
• Wikipedia Title: Allopumiliotoxin_267A

CALCULATED PROPERTIES

• Acid pKa: 13.096266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0640128
• LogD (pH = 7.4): 0.15759963
• Log P: 2.3399866
• Molar Refractivity: 79.3467 cm^3
• Polarizability: 31.26714 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Main Hazard: Highly toxic