4-(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)morpholine

• ChemBase ID: 186966
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN1CCOCC1)C
• Canonical SMILES: CC1(C)Oc2ccccc2C2C1CCC(O2)(C)C#CCN1CCOCC1
• InChI: InChI=1S/C22H29NO3/c1-21(2)18-9-11-22(3,10-6-12-23-13-15-24-16-14-23)26-20(18)17-7-4-5-8-19(17)25-21/h4-5,7-8,18,20H,9,11-16H2,1-3H3
• InChIKey: MXGIYHZVIKLRKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(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)morpholine
• IUPAC Traditional name: 4-(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)morpholine

Database IDs

• PubChem SID: 164242876
• PubChem CID: 5134180

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.831397
• LogD (pH = 7.4): 3.386786
• Log P: 3.401396
• Molar Refractivity: 102.9631 cm^3
• Polarizability: 40.090878 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds