1,7-Bis(3,4-dihydroxy-5-methoxyphenyl)-5-oxoheptane-3-sulfonic acid
PubChem CID: 101232218
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7-bis(3,4-dihydroxy-5-methoxyphenyl)-5-oxoheptane-3-sulfonic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H26O10S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKNBKMKBFDAWTE-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -1.318 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.299 |
| Compound Name | 1,7-Bis(3,4-dihydroxy-5-methoxyphenyl)-5-oxoheptane-3-sulfonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.125 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2913752000000005 |
| Inchi | InChI=1S/C21H26O10S/c1-30-18-9-12(7-16(23)20(18)25)3-5-14(22)11-15(32(27,28)29)6-4-13-8-17(24)21(26)19(10-13)31-2/h7-10,15,23-26H,3-6,11H2,1-2H3,(H,27,28,29) |
| Smiles | COC1=CC(=CC(=C1O)O)CCC(CC(=O)CCC2=CC(=C(C(=C2)OC)O)O)S(=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