Basic information
- CAS
219546-79-9- Standard SMILES
CC12CCC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(CC1)C(C)(C)O2- InChIKey
XFTUHHQPFOUYRF-RHRHDJLKSA-N- Molecular formula
- C16H28O7
- Average molar mass
- 332.39 g/mol
- Monoisotopic mass
- 332.18350323
Names & identifiers
- Preferred name
- 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-4-yl beta-D-glucopyranoside
- IUPAC
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl)oxy]oxane-3,4,5-triol
Names & synonyms
DTXSID201174925219546-79-91,3,3-Trimethyl-2-oxabicyclo[2.2.2]oct-4-yl I(2)-D-glucopyranoside1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-4-yl beta-D-glucopyranoside
Database identifiers
- CAS
219546-79-9- PubChem CID
- 10782801
- DTXSID
DTXSID201174925- Nikkaji
- J1.010.115H
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 444
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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