(3S,5R)-1-(4-hydroxy-3-methoxyphenyl)dodecane-3,5-diol
PubChem CID: 101941698
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,5R)-1-(4-hydroxy-3-methoxyphenyl)dodecane-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLBBNYBPCMIQMG-SJORKVTESA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.552 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.567 |
| Compound Name | (3S,5R)-1-(4-hydroxy-3-methoxyphenyl)dodecane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.999501678260869 |
| Inchi | InChI=1S/C19H32O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16-17,20-22H,3-9,11,14H2,1-2H3/t16-,17+/m1/s1 |
| Smiles | CCCCCCC[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