(1S,2R,8S,8aR)-2,8-bis(acetyloxy)-5-oxo-octahydroindolizin-1-yl acetate

• ChemBase ID: 178846
• Molecular Formular: C14H19NO7
• Molecular Mass: 313.30316
• Monoisotopic Mass: 313.11615195
• SMILES: C1CC(=O)N2[C@H]([C@H]1OC(=O)C)[C@@H]([C@@H](C2)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1CN2[C@@H]([C@@H]1OC(=O)C)[C@H](CCC2=O)OC(=O)C
• InChI: InChI=1S/C14H19NO7/c1-7(16)20-10-4-5-12(19)15-6-11(21-8(2)17)14(13(10)15)22-9(3)18/h10-11,13-14H,4-6H2,1-3H3/t10-,11+,13+,14+/m0/s1
• InChIKey: KEMMPEFGJLZARI-OIMNJJJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,8S,8aR)-2,8-bis(acetyloxy)-5-oxo-octahydroindolizin-1-yl acetate
• IUPAC Traditional name: (1S,2R,8S,8aR)-1,8-bis(acetyloxy)-5-oxo-hexahydro-1H-indolizin-2-yl acetate
• Synonyms: [1S-(1α,2α,8β,8aα)]-1,2,8-Tris(acetyloxy)hexahydro-5(1H)-indolizinone; (1S,2R,8R,8aR)-1,2,8-Triacetoxy-octahydro-5-oxyindolizine

Database IDs

• CAS Number: 91897-68-6
• PubChem SID: 164234756
• PubChem CID: 13870670

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0353199
• LogD (pH = 7.4): -1.0353197
• Log P: -1.0353197
• Molar Refractivity: 70.1978 cm^3
• Polarizability: 28.800558 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid