1-{3-[(2R)-4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl]prop-2-yn-1-yl}piperidine

• ChemBase ID: 185738
• Molecular Formular: C23H31NO2
• Molecular Mass: 353.49774
• Monoisotopic Mass: 353.23547924
• SMILES: [C@@H]12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN1CCCCC1)C
• Canonical SMILES: CC1(C)Oc2ccccc2[C@H]2C1CCC(O2)(C)C#CCN1CCCCC1
• InChI: InChI=1S/C23H31NO2/c1-22(2)19-12-14-23(3,13-9-17-24-15-7-4-8-16-24)26-21(19)18-10-5-6-11-20(18)25-22/h5-6,10-11,19,21H,4,7-8,12,14-17H2,1-3H3/t19?,21-,23?/m0/s1
• InChIKey: XPMGQNDZUDZVOU-SWCONJRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2R)-4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl]prop-2-yn-1-yl}piperidine
• IUPAC Traditional name: 1-{3-[(2R)-4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl]prop-2-yn-1-yl}piperidine

Database IDs

• PubChem SID: 164241648
• PubChem CID: 16396377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.909915
• LogD (pH = 7.4): 3.6819463
• Log P: 4.4702625
• Molar Refractivity: 106.0306 cm^3
• Polarizability: 41.25438 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds