benzyl(propan-2-yl)(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)amine

• ChemBase ID: 186906
• Molecular Formular: C28H35NO2
• Molecular Mass: 417.583
• Monoisotopic Mass: 417.26677937
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN(Cc1ccccc1)C(C)C)C
• Canonical SMILES: CC(N(Cc1ccccc1)CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C)C
• InChI: InChI=1S/C28H35NO2/c1-21(2)29(20-22-12-7-6-8-13-22)19-11-17-28(5)18-16-24-26(31-28)23-14-9-10-15-25(23)30-27(24,3)4/h6-10,12-15,21,24,26H,16,18-20H2,1-5H3
• InChIKey: LTKDFKKKYXDIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(propan-2-yl)(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)amine
• IUPAC Traditional name: benzyl(isopropyl)(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)amine

Database IDs

• PubChem SID: 164242816
• PubChem CID: 3800214

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2264888
• LogD (pH = 7.4): 4.9742846
• Log P: 6.1177526
• Molar Refractivity: 127.6686 cm^3
• Polarizability: 49.767178 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds