Dimethyl-alpha-cyclodextrin
Basic information
- CAS
51166-72-4- Standard SMILES
COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OC)[C@@H](O[C@H]4[C@H](O)[C@@H](OC)[C@@H](O[C@H]5[C@H](O)[C@@H](OC)[C@@H](O[C@H]6[C@H](O)[C@@H](OC)[C@@H](O[C@H]7[C@H](O)[C@@H](OC)[C@@H](O[C@H]1[C@H](O)[C@H]2OC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC- InChIKey
GTXJHJOCVPTNTP-MLJFYOOPSA-N- Molecular formula
- C48H84O30
- Average molar mass
- 1,141.2 g/mol
- Monoisotopic mass
- 1,140.50474126
Names & identifiers
- Preferred name
- Dimethyl-alpha-cyclodextrin
- IUPAC
- (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-32,34,36,38,40,42-hexamethoxy-5,10,15,20,25,30-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,33,35,37,39,41-hexol
- English name
- 2,6-Di-O-methyl-alpha-cyclodextrin
- Molecular formula
- C48H84O30
- Molecular weight
- 1141.16
Names & synonyms
Dimethyl-alpha-cyclodextrin51166-72-4(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-32,34,36,38,40,42-hexamethoxy-5,10,15,20,25,30-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,33,35,37,39,41-hexol2A,2B,2C,2D,2E,2F,6A,6B,6C,6D,6E,6F-Dodeca-O-methyl-alpha-cyclodextrinSCHEMBL29411303DTXSID2011656912,6-DI-O-METHYL-ALPHA-CYCLODEXTRIN2A,2B,2C,2D,2E,2F,6A,6B,6C,6D,6E,6F-Dodeca-O-methyl-|A-Cyclodextrin2A,2B,2C,2D,2E,2F,6A,6B,6C,6D,6E,6F-Dodeca-O-methyl-I+/--cyclodextrinalpha-Cyclodextrin, 2A,2B,2C,2D,2E,2F,6A,6B,6C,6D,6E,6F-dodeca-O-methyl-(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-32,34,36,38,40,42-Hexamethoxy-5,10,15,20,25,30-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~]dotetracontane-31,33,35,37,39,41-hexol
Properties
Computed structural properties
- XLogP
- -6.4
- Topological polar surface area
- 343 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 30
- Rotatable bonds
- 18
- Heavy atoms
- 78
- Formal charge
- 0
- Complexity
- 1,420
Physicochemical properties
- Melting point
- 301 · 301-307 °C
- Boiling point
- 1099.2 · 1099.2±65.0 °C(Predicted)
- alpha
- 145 · +145~+155°(D/20℃) (c=1, H2O)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 11.68 · 11.68±0.70(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…