diethyl(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: 187854
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN(CC)CC)C
• Canonical SMILES: CCN(CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C)CC
• InChI: InChI=1S/C22H31NO2/c1-6-23(7-2)16-10-14-22(5)15-13-18-20(25-22)17-11-8-9-12-19(17)24-21(18,3)4/h8-9,11-12,18,20H,6-7,13,15-16H2,1-5H3
• InChIKey: DOIWRONTGHFXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl(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: diethyl(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: 164243764
• PubChem CID: 3270081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2798449
• LogD (pH = 7.4): 2.972477
• Log P: 4.3335123
• Molar Refractivity: 103.3858 cm^3
• Polarizability: 40.144512 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds