N-methyl-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: 193591
• Molecular Formular: C15H24N2O7
• Molecular Mass: 344.36026
• Monoisotopic Mass: 344.15835112
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)NCC(=O)NC)OC(O2)(C)C
• Canonical SMILES: CNC(=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/C15H24N2O7/c1-14(2)21-8-9(22-14)11-13(24-15(3,4)23-11)20-10(8)12(19)17-6-7(18)16-5/h8-11,13H,6H2,1-5H3,(H,16,18)(H,17,19)/t8-,9+,10+,11-,13-/m1/s1
• InChIKey: DGTZDQLJKGOBDZ-VFZGUZRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-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: N-methyl-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: 164249501
• PubChem CID: 11874613

CALCULATED PROPERTIES

• Acid pKa: 12.233088
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8959653
• LogD (pH = 7.4): -0.8959709
• Log P: -0.8959652
• Molar Refractivity: 79.7272 cm^3
• Polarizability: 32.283115 Å^3
• Polar Surface Area: 104.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds