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)azepane hydrochloride

• ChemBase ID: 186772
• Molecular Formular: C24H34ClNO2
• Molecular Mass: 403.98526
• Monoisotopic Mass: 403.22780701
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN1CCCCCC1)C.Cl
• Canonical SMILES: CC1(C)Oc2ccccc2C2C1CCC(O2)(C)C#CCN1CCCCCC1.Cl
• InChI: InChI=1S/C24H33NO2.ClH/c1-23(2)20-13-15-24(3,14-10-18-25-16-8-4-5-9-17-25)27-22(20)19-11-6-7-12-21(19)26-23;/h6-7,11-12,20,22H,4-5,8-9,13,15-18H2,1-3H3;1H
• InChIKey: XLUUAEGQNBEBGQ-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)azepane hydrochloride
• 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)azepane hydrochloride

Database IDs

• PubChem SID: 164242682
• PubChem CID: 52993484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9707363
• LogD (pH = 7.4): 3.7048676
• Log P: 4.914831
• Molar Refractivity: 110.6316 cm^3
• Polarizability: 43.09921 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds