1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptane-3-sulfonic acid
PubChem CID: 101232216
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| Topological Polar Surface Area | 150.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptane-3-sulfonic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H24O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHSDFQBXPYLYMP-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -1.472 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.517 |
| Compound Name | 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptane-3-sulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.119 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.119 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.340127096551724 |
| Inchi | InChI=1S/C20H24O8S/c1-28-20-11-14(5-9-18(20)23)2-6-15(21)12-16(29(25,26)27)7-3-13-4-8-17(22)19(24)10-13/h4-5,8-11,16,22-24H,2-3,6-7,12H2,1H3,(H,25,26,27) |
| Smiles | COC1=C(C=CC(=C1)CCC(=O)CC(CCC2=CC(=C(C=C2)O)O)S(=O)(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients