2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 214303
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCCO)OC(CC1)(C)C
• Canonical SMILES: OCCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H27NO6/c1-22(2)8-7-15-16(29-22)11-17(27-12-18(25)23-9-4-10-24)19-13-5-3-6-14(13)21(26)28-20(15)19/h11,24H,3-10,12H2,1-2H3,(H,23,25)
• InChIKey: KZEWXGDRAXSTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164270213
• PubChem CID: 4869803

CALCULATED PROPERTIES

• Acid pKa: 14.741615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5899884
• LogD (pH = 7.4): 1.5899882
• Log P: 1.5899884
• Molar Refractivity: 106.8417 cm^3
• Polarizability: 41.33183 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds