4-bromophenyl (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: 199645
• Molecular Formular: C18H21BrO7
• Molecular Mass: 429.25914
• Monoisotopic Mass: 428.04706501
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Oc1ccc(Br)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)Br
• InChI: InChI=1S/C18H21BrO7/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(20)21-10-7-5-9(19)6-8-10/h5-8,11-14,16H,1-4H3/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: WLZITUKKHHQEKY-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromophenyl (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-bromophenyl (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: 164255555
• PubChem CID: 16399444

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3651898
• LogD (pH = 7.4): 3.3651898
• Log P: 3.3651898
• Molar Refractivity: 92.3743 cm^3
• Polarizability: 37.475315 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds