4-nitrophenyl (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

• ChemBase ID: 188272
• Molecular Formular: C18H21NO9
• Molecular Mass: 395.36064
• Monoisotopic Mass: 395.12163126
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1)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)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H21NO9/c1-17(2)25-11-12(26-17)14-16(28-18(3,4)27-14)24-13(11)15(20)23-10-7-5-9(6-8-10)19(21)22/h5-8,11-14,16H,1-4H3/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: ZYQSWUFUVGIGTA-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244182
• PubChem CID: 11863734

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.5364213
• LogD (pH = 7.4): 2.5364213
• Log P: 2.5364213
• Molar Refractivity: 92.0762 cm^3
• Polarizability: 36.55915 Å^3
• Polar Surface Area: 118.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds