1-{8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-ylmethyl}piperidine

• ChemBase ID: 185692
• Molecular Formular: C19H31NO
• Molecular Mass: 289.45554
• Monoisotopic Mass: 289.24056462
• SMILES: C12=CCCCC1C(OC1C2CCCC1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)CC1OC2CCCCC2C2=CCCCC12
• InChI: InChI=1S/C19H31NO/c1-6-12-20(13-7-1)14-19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21-19/h8,16-19H,1-7,9-14H2
• InChIKey: ZLGSKKXUVINAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-ylmethyl}piperidine
• IUPAC Traditional name: 1-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-ylmethyl}piperidine

Database IDs

• PubChem SID: 164241602
• PubChem CID: 3787587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5354257
• LogD (pH = 7.4): 1.9644604
• Log P: 3.8604302
• Molar Refractivity: 88.469 cm^3
• Polarizability: 34.8065 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomer & Tautomers
• Classification: Rare Derivatives of Natural Compounds