(2R,3R,4S,5R,6S)-4-ethoxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,5-diol
PubChem CID: 162860807
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5R,6S)-4-ethoxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C19H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQRRKBGCYMUFFE-YJWMFZRXSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -1.796 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.242 |
| Compound Name | (2R,3R,4S,5R,6S)-4-ethoxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1203002285714296 |
| Inchi | InChI=1S/C19H28O9/c1-4-26-18-15(22)14(10-21)27-19(16(18)23)28-17-12(24-2)8-11(6-5-7-20)9-13(17)25-3/h5-6,8-9,14-16,18-23H,4,7,10H2,1-3H3/b6-5+/t14-,15-,16-,18+,19+/m1/s1 |
| Smiles | CCO[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=C(C=C(C=C2OC)/C=C/CO)OC)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Zuccarini (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenoxys Microcephala (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saussurea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Schefflera Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tecoma Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tithonia Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients