(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N'-[(1E)-phenylmethylidene]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide

• ChemBase ID: 186492
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)N/N=C/c1ccccc1)OC(O2)(C)C
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)N/N=C/c1ccccc1
• InChI: InChI=1S/C19H24N2O6/c1-18(2)24-12-13(25-18)15-17(27-19(3,4)26-15)23-14(12)16(22)21-20-10-11-8-6-5-7-9-11/h5-10,12-15,17H,1-4H3,(H,21,22)/b20-10+/t12-,13+,14+,15-,17-/m1/s1
• InChIKey: RSRNJGQXENBJIJ-QZTDEWMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N'-[(1E)-phenylmethylidene]-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carbohydrazide
• IUPAC Traditional name: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N'-[(1E)-phenylmethylidene]-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carbohydrazide

Database IDs

• PubChem SID: 164242402
• PubChem CID: 16396595

CALCULATED PROPERTIES

• Acid pKa: 11.462907
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1248016
• LogD (pH = 7.4): 2.1248558
• Log P: 2.1248906
• Molar Refractivity: 95.1261 cm^3
• Polarizability: 37.557655 Å^3
• Polar Surface Area: 87.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers (4:1)
• Classification: Rare Derivatives of Natural Compounds