1,7-Bis(4-hydroxy-3-methoxyphenyl)-5-oxoheptane-3-sulfonic acid
PubChem CID: 10388428
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxoheptane-3-sulfonic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H26O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWOFQBPRQXZTQC-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -1.527 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.072 |
| Compound Name | 1,7-Bis(4-hydroxy-3-methoxyphenyl)-5-oxoheptane-3-sulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.135 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5587876 |
| Inchi | InChI=1S/C21H26O8S/c1-28-20-11-14(5-9-18(20)23)3-7-16(22)13-17(30(25,26)27)8-4-15-6-10-19(24)21(12-15)29-2/h5-6,9-12,17,23-24H,3-4,7-8,13H2,1-2H3,(H,25,26,27) |
| Smiles | COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)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