(6S)-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile

• ChemBase ID: 286150
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: C12OC1C1CC2[C@H](C1)C#N
• Canonical SMILES: N#C[C@H]1CC2CC1C1C2O1
• InChI: InChI=1S/C8H9NO/c9-3-5-1-4-2-6(5)8-7(4)10-8/h4-8H,1-2H2/t4?,5-,6?,7?,8?/m1/s1
• InChIKey: OVMGDBGKKIIJRU-UYVALTIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-3-oxatricyclo[3.2.1.0^2,^4]octane-6-carbonitrile
• IUPAC Traditional name: (6S)-3-oxatricyclo[3.2.1.0^2,^4]octane-6-carbonitrile
• Synonyms: (6S)-3-oxatricyclo[3.2.1.0^{2,4}]octane-6-carbonitrile

Database IDs

• MDL Number: MFCD21602721
• PubChem SID: 180671681
• PubChem CID: 73994813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4698379
• LogD (pH = 7.4): 0.4698379
• Log P: 0.4698379
• Molar Refractivity: 34.8861 cm^3
• Polarizability: 13.830294 Å^3
• Polar Surface Area: 36.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.171

Product Information

• Purity: 95%