(1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
PubChem CID: 102283772
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVHBMPTTZTZCCL-ROUUACIJSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.121 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.211 |
| Compound Name | (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.900275556521739 |
| Inchi | InChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18-/m0/s1 |
| Smiles | C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)[C@@H]([C@H](CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients