(1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-(propan-2-yl)-hexahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

• ChemBase ID: 160932
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C1N2[C@@]([C@@H](O1)C(C)C)([C@H]([C@H](C2=O)C)O)C=O
• Canonical SMILES: O=C[C@@]12[C@@H](OCN1C(=O)[C@@H]([C@@H]2O)C)C(C)C
• InChI: InChI=1S/C11H17NO4/c1-6(2)9-11(4-13)8(14)7(3)10(15)12(11)5-16-9/h4,6-9,14H,5H2,1-3H3/t7-,8+,9+,11-/m1/s1
• InChIKey: UTCWMATZCOOTEA-UYAYMFIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R,7S,7aR)-7-hydroxy-6-methyl-5-oxo-1-(propan-2-yl)-hexahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
• IUPAC Traditional name: (1S,6R,7S,7aR)-7-hydroxy-1-isopropyl-6-methyl-5-oxo-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
• Synonyms: [1S-(1α,6α,7α,7aα)]-Dihydro-7-hydroxy-6-methyl-1-(1-methylethyl)-5-oxo-1H,3H-pyrrolo[1,2-c]oxazole-7a(5H)-carboxaldehyde; (3R,4S,5R,6S)-1-Aza-4-hydroxy-5-formyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one

Database IDs

• CAS Number: 145452-03-5
• PubChem SID: 162255067
• PubChem CID: 71313546

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.666253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.071008906
• LogD (pH = 7.4): 0.071008675
• Log P: 0.07100891
• Molar Refractivity: 55.1042 cm^3
• Polarizability: 22.218525 Å^3
• Polar Surface Area: 66.84 Å^2

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 108-110°C