HEXAKIS-(2,6-DI-O-PENTYL)-alpha-CYCLODEXTRIN
Basic information
- CAS
120336-45-0- Standard SMILES
CCCCCOC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OCCCCC)[C@@H](O[C@H]4[C@H](O)[C@@H](OCCCCC)[C@@H](O[C@H]5[C@H](O)[C@@H](OCCCCC)[C@@H](O[C@H]6[C@H](O)[C@@H](OCCCCC)[C@@H](O[C@H]7[C@H](O)[C@@H](OCCCCC)[C@@H](O[C@H]1[C@H](O)[C@H]2OCCCCC)O[C@@H]7COCCCCC)O[C@@H]6COCCCCC)O[C@@H]5COCCCCC)O[C@@H]4COCCCCC)O[C@@H]3COCCCCC- InChIKey
ANWDHAAIBGLSBD-LUCAGSRHSA-N- Molecular formula
- C96H180O30
- Average molar mass
- 1,814.4 g/mol
Names & identifiers
- Preferred name
- HEXAKIS-(2,6-DI-O-PENTYL)-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-hexapentoxy-5,10,15,20,25,30-hexakis(pentoxymethyl)-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
- Hexakis-(2,6-di-O-pentyl)-alpha-cyclodextrin
- Molecular formula
- C96H180O30
- Molecular weight
- 1814.44
Names & synonyms
120336-45-0(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-Hexapentoxy-5,10,15,20,25,30-hexakis(pentoxymethyl)-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-hexolHEXAKIS-(2,6-DI-O-PENTYL)-alpha-CYCLODEXTRINα-Cyclodextrin, 2A,2B,2C,2D,2E,2F,6A,6B,6C,6D,6E,6F-dodeca-O-pentyl-
Database identifiers
- CAS
120336-45-0
Properties
Computed structural properties
- XLogP
- 15.1
- Topological polar surface area
- 343 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 30
- Rotatable bonds
- 66
- Heavy atoms
- 126
- Formal charge
- 0
- Complexity
- 2,150
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