(1S,1'R,8'S)-11'-oxa-3'-azaspiro[cycloheptane-1,4'-tricyclo[6.2.1.01,6]undecan]-9'-ene-3'-carbaldehyde

• ChemBase ID: 193396
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: [C@]123O[C@@H](C=C3)CC1CC1(N(C2)C=O)CCCCCC1
• Canonical SMILES: O=CN1C[C@@]23C=C[C@H](O2)CC3CC21CCCCCC2
• InChI: InChI=1S/C16H23NO2/c18-12-17-11-16-8-5-14(19-16)9-13(16)10-15(17)6-3-1-2-4-7-15/h5,8,12-14H,1-4,6-7,9-11H2/t13?,14-,16-/m1/s1
• InChIKey: WACYCSFGKQIXLB-IGLHTZBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,1'R,8'S)-11'-oxa-3'-azaspiro[cycloheptane-1,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-ene-3'-carbaldehyde
• IUPAC Traditional name: (1S,1'R,8'S)-11'-oxa-3'-azaspiro[cycloheptane-1,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-ene-3'-carbaldehyde

Database IDs

• PubChem SID: 164249306
• PubChem CID: 16398083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1852114
• LogD (pH = 7.4): 2.1852283
• Log P: 2.1852286
• Molar Refractivity: 74.1777 cm^3
• Polarizability: 28.942505 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds