(3aR,9R,9aR,9bS)-2,2-dimethyl-octahydro-2H-[1,3]dioxolo[4,5-a]indolizin-9-ol

• ChemBase ID: 171912
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1CCN2[C@H]([C@@H]1O)[C@H]1[C@@H](C2)OC(O1)(C)C
• Canonical SMILES: O[C@@H]1CCCN2[C@H]1[C@@H]1OC(O[C@@H]1C2)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2)14-8-6-12-5-3-4-7(13)9(12)10(8)15-11/h7-10,13H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1
• InChIKey: HEVZREBCOASZGR-ZYUZMQFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,9R,9aR,9bS)-2,2-dimethyl-octahydro-2H-[1,3]dioxolo[4,5-a]indolizin-9-ol
• IUPAC Traditional name: (3aR,9R,9aR,9bS)-2,2-dimethyl-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
• Synonyms: 1,2-O-Isopropylidene 8α,β-Octahydroindolizidine-1α,2α,8β-triol; (3aR,9R,9aR,9bS)-Octahydro-2,2-dimethyl-1,3-dioxolo[4,5-a]indolizin-9-ol; Swainsonine Acetonide; 1,2-Isopropylidene Swainsonine

Database IDs

• CAS Number: 85624-09-5
• PubChem SID: 164227822
• PubChem CID: 9859185

CALCULATED PROPERTIES

• Acid pKa: 14.506087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6476274
• LogD (pH = 7.4): -0.9132516
• Log P: 0.29562885
• Molar Refractivity: 55.3248 cm^3
• Polarizability: 22.360905 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Crystalline Solid