(5R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid
PubChem CID: 154496058
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H26O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGTSZVWDFDIWIG-OAHLLOKOSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -1.561 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.759 |
| Compound Name | (5R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.145 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1972776 |
| Inchi | InChI=1S/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22)/t15-/m1/s1 |
| Smiles | CCCCC[C@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)S(=O)(=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