(2R,3S)-3-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
PubChem CID: 163036769
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-3-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C13H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UXHONHDKVUEWMU-RNCFNFMXSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.269 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.783 |
| Compound Name | (2R,3S)-3-ethoxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 272.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4637256105263154 |
| Inchi | InChI=1S/C13H20O6/c1-4-19-13(9(15)7-14)8-5-10(17-2)12(16)11(6-8)18-3/h5-6,9,13-16H,4,7H2,1-3H3/t9-,13+/m1/s1 |
| Smiles | CCO[C@@H](C1=CC(=C(C(=C1)OC)O)OC)[C@@H](CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthophyllum Sordidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Habaense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aphelandra Chamissoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bougainvillea Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Polyalthia Stenopetala (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pseudotsuga Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Roemeria Refracta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Strophanthus Hispidus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Strychnos Henningsii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vernonia Scorpioides (Plant) Rel Props:Source_db:cmaup_ingredients