2,4,6-tribromophenyl (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: 188574
• Molecular Formular: C18H19Br3O7
• Molecular Mass: 587.05126
• Monoisotopic Mass: 583.86808895
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Oc1c(cc(cc1Br)Br)Br)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)Oc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C18H19Br3O7/c1-17(2)25-11-12(26-17)14-16(28-18(3,4)27-14)24-13(11)15(22)23-10-8(20)5-7(19)6-9(10)21/h5-6,11-14,16H,1-4H3/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: XJPBKKHZOXTDJP-WZYWGQKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromophenyl (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: 2,4,6-tribromophenyl (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: 164244484
• PubChem CID: 16397139

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9026947
• LogD (pH = 7.4): 4.9026947
• Log P: 4.9026947
• Molar Refractivity: 107.6199 cm^3
• Polarizability: 43.62779 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds