(8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

• ChemBase ID: 119650
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N12[C@](OC(C1CO)c1ccccc1)(CCCC2=O)C
• Canonical SMILES: OCC1C(O[C@]2(N1C(=O)CCC2)C)c1ccccc1
• InChI: InChI=1S/C15H19NO3/c1-15-9-5-8-13(18)16(15)12(10-17)14(19-15)11-6-3-2-4-7-11/h2-4,6-7,12,14,17H,5,8-10H2,1H3/t12?,14?,15-/m1/s1
• InChIKey: HMPLCFQDHIGQMF-PESDSKBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
• IUPAC Traditional name: (8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyl-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
• Synonyms: (8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyltetrahydro-2H-oxazolo[3,2-a]pyridin-5(3H)-one

Database IDs

• PubChem SID: 162108083
• PubChem CID: 16394631

CALCULATED PROPERTIES

• Acid pKa: 14.994332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3692795
• LogD (pH = 7.4): 1.3692795
• Log P: 1.3692795
• Molar Refractivity: 70.9452 cm^3
• Polarizability: 27.965965 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds