(3R,5S)-1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-diol
PubChem CID: 154497723
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| Compound Synonyms | SCHEMBL23370833 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5S)-1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGSIUDXMEDKEPY-RBUKOAKNSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.102 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.935 |
| Compound Name | (3R,5S)-1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.706393 |
| Inchi | InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3/t18-,19+/m0/s1 |
| Smiles | CCCCCCCCC[C@@H](C[C@@H](CCC1=CC(=C(C=C1)O)OC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients