(2R,3R,4S,5S,6R)-2-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10497611
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C16H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYWSARFDLXXOHT-IBAHWZRKSA-N |
| Fcsp3 | 0.625 |
| Logs | -0.969 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.379 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 344.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2600320000000003 |
| Inchi | InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11+,12-,13+,14-,15+,16+/m0/s1 |
| Smiles | C[C@@H]([C@@H](C1=CC=C(C=C1)OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients