1-(3-{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)pyrrolidine

• ChemBase ID: 187601
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN1CCCC1)C
• Canonical SMILES: CC1(C)Oc2ccccc2C2C1CCC(O2)(C)C#CCN1CCCC1
• InChI: InChI=1S/C22H29NO2/c1-21(2)18-11-13-22(3,12-8-16-23-14-6-7-15-23)25-20(18)17-9-4-5-10-19(17)24-21/h4-5,9-10,18,20H,6-7,11,13-16H2,1-3H3
• InChIKey: JBOGVOUBSNYXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{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)pyrrolidine
• IUPAC Traditional name: 1-(3-{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)pyrrolidine

Database IDs

• PubChem SID: 164243511
• PubChem CID: 3706042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3578652
• LogD (pH = 7.4): 3.1316712
• Log P: 4.025694
• Molar Refractivity: 101.4296 cm^3
• Polarizability: 39.409737 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds