7-O-(p-Hydroxy)benzoyltecomoside
Basic information
- CAS
82564-10-1- Standard SMILES
C[C@H]1[C@@H](OC(=O)c2ccc(O)cc2)C[C@]2(O)C(C=O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12- InChIKey
AQYUONODPUSIMK-FVBWGQRHSA-N- Molecular formula
- C23H28O12
- Average molar mass
- 496.5 g/mol
- Monoisotopic mass
- 496.15807632
Names & identifiers
- Preferred name
- 7-O-(p-Hydroxy)benzoyltecomoside
- IUPAC
- [(4aR,6S,7R,7aR)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-6-yl] 4-hydroxybenzoate
Names & synonyms
82564-10-17-O-(p-Hydroxy)benzoyltecomosideDTXSID401002786Benzoic acid, 4-hydroxy-, 4-formyl-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methylcyclopenta(c)pyran-6-yl ester, (1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-(4aR,6S,7R,7aR)-4-Formyl-1-(beta-D-glucopyranosyloxy)-4a-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl 4-hydroxybenzoate4-Formyl-1-(hexopyranosyloxy)-4a-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl 4-hydroxybenzoate
Database identifiers
- CAS
82564-10-1- PubChem CID
- 158172
- DTXSID
DTXSID401002786
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 810
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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