(6aR,9aS)-2H,5H,6H,6aH,7H,9H,9aH-furo[3,4-b][1,4]oxazocine

• ChemBase ID: 277135
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: [C@@H]12[C@H](OCC=CCN1)COC2
• Canonical SMILES: C1=CCO[C@H]2[C@H](NC1)COC2
• InChI: InChI=1S/C8H13NO2/c1-2-4-11-8-6-10-5-7(8)9-3-1/h1-2,7-9H,3-6H2/b2-1-/t7-,8-/m1/s1
• InChIKey: BWVUMZXOVZDWPP-LQKKCHKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6aR,9aS)-2H,5H,6H,6aH,7H,9H,9aH-furo[3,4-b][1,4]oxazocine
• IUPAC Traditional name: (6aR,9aS)-2H,5H,6H,6aH,7H,9H,9aH-furo[3,4-b][1,4]oxazocine
• Synonyms: trans-5,6,6a,7,9,9a-hexahydro-2H-furo[3,4-b][1,4]oxazocine

Database IDs

• MDL Number: MFCD19686333
• PubChem SID: 164333045
• PubChem CID: 54594508

CALCULATED PROPERTIES

• Log P: 0.016870439
• Molar Refractivity: 42.5014 cm^3
• Polarizability: 16.682196 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.981692
• LogD (pH = 7.4): -1.4560852

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.445

Product Information

• Purity: 95%