2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]formamido}acetamide

• ChemBase ID: 193666
• Molecular Formular: C14H22N2O7
• Molecular Mass: 330.33368
• Monoisotopic Mass: 330.14270105
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)N)OC(O2)(C)C
• Canonical SMILES: NC(=O)CNC(=O)[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C14H22N2O7/c1-13(2)20-7-8(21-13)10-12(23-14(3,4)22-10)19-9(7)11(18)16-5-6(15)17/h7-10,12H,5H2,1-4H3,(H2,15,17)(H,16,18)/t7-,8+,9+,10-,12-/m1/s1
• InChIKey: ZNMJIWKPLYNJEA-KZFLBEFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamide
• IUPAC Traditional name: 2-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]formamido}acetamide

Database IDs

• PubChem SID: 164249576
• PubChem CID: 11874627

CALCULATED PROPERTIES

• Acid pKa: 12.1766
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1196414
• LogD (pH = 7.4): -1.1196477
• Log P: -1.1196413
• Molar Refractivity: 74.8305 cm^3
• Polarizability: 30.46784 Å^3
• Polar Surface Area: 118.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds