rel-4-[(1R,2S)-2-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy]-3-methoxybenzaldehyde
PubChem CID: 11382454
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 79389-53-0, rel-4-[(1R,2S)-2-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy]-3-methoxybenzaldehyde, rel-4-((1R,2S)-2-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy)-3-methoxybenzaldehyde, CHEMBL2430314, DTXSID701113364 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRWKQWFEHBAUSN-MSOLQXFVSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.012 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.33 |
| Compound Name | rel-4-[(1R,2S)-2-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy]-3-methoxybenzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 348.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5640762 |
| Inchi | InChI=1S/C18H20O7/c1-23-15-8-12(4-5-13(15)21)18(22)17(10-20)25-14-6-3-11(9-19)7-16(14)24-2/h3-9,17-18,20-22H,10H2,1-2H3/t17-,18+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C=O)O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all