4-[5-(4-Hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
PubChem CID: 9867660
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| Compound Synonyms | Compound NP-021189, SCHEMBL6857062, AKOS040737856 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKDDUPJDCWIWAP-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.85 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.552 |
| Compound Name | 4-[5-(4-Hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 436.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.079385012903227 |
| Inchi | InChI=1S/C22H28O9/c1-27-15-5-11(6-16(28-2)19(15)25)21-13(9-23)14(10-24)22(31-21)12-7-17(29-3)20(26)18(8-12)30-4/h5-8,13-14,21-26H,9-10H2,1-4H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2C(C(C(O2)C3=CC(=C(C(=C3)OC)O)OC)CO)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients