3-Hexadecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-
PubChem CID: 14440530
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| Compound Synonyms | 104264-55-3, 3-Hexadecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-, DTXSID00873731 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C23H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQXJXOYLPWCMGL-FQEVSTJZSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -5.006 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.365 |
| Compound Name | 3-Hexadecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.295973044444445 |
| Inchi | InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3/t20-/m0/s1 |
| Smiles | CCCCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)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