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6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-Octadeoxy-Γ-Cyclodextrin
CAS: 53784-84-2 | C48H72Br8O32
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53784-84-2
Molecular Formula:
C48H72Br8O32
Molecular Mass:
1800.30 g/mol
Names and Synonyms:
6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-Octadeoxy-Γ-Cyclodextrin
γ-Cyclodextrin, 6A,6B,6C,6D,6E,6F,6G,6H-octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-
2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-Hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane, γ-cyclodextrin deriv.
6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-γ-cyclodextrin
6-Bromo-6-deoxy-γ-cyclodextrin
Octakis-(6-bromo-6-deoxy)-γ-cyclodextrin
6-Per-deoxy-6-per-bromo-γ-cyclodextrin
Identifiers:
SMILES:
O[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CBr)O2)O[C@@H]9CBr)O[C@@H]8CBr)O[C@@H]7CBr)O[C@@H]6CBr)O[C@@H]5CBr)O[C@@H]4CBr)O[C@@H]3CBr
InChI:
InChI=1S/C48H72Br8O32/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-48,57-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1800.30 g/mol | CAS Common Chemistry |
| 1800.304000000001 g/mol | RDKit | |
| 1791.7473669439992 g/mol | RDKit | |
| Canonical SMILES | BrCC1OC2OC3C(O)C(O)C(OC3CBr)OC4C(O)C(O)C(OC4CBr)OC5C(O)C(O)C(OC5CBr)OC6C(O)C(O)C(OC6CBr)OC7C(O)C(O)C(OC7CBr)OC8C(O)C(O)C(OC8CBr)OC9C(O)C(O)C(OC9CBr)OC1C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C48H72Br8O32/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-48,57-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ONWAJCGYJSVQSX-HSEONFRVSA-N | CAS Common Chemistry |
| Name | 6A,6B,6C,6D,6E,6F,6G,6H-Octabromo-6A,6B,6C,6D,6E,6F,6G,6H-octadeoxy-γ-cyclodextrin | CAS Common Chemistry |
| Heavy Atom Count | 88 | RDKit |
| Hydrogen Bond Acceptors | 32 | RDKit |
| Hydrogen Bond Donors | 16 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 471.36000000000024 Ų | RDKit |
| LogP | -6.185600000000027 | RDKit |
| Molar Refractivity | 314.7328000000002 | RDKit |
