(2S,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
PubChem CID: 127026126
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3758680 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NMXWASPLZRTFRJ-ROUUACIJSA-N |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | (2S,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.1565832 |
| Inchi | InChI=1S/C18H18O6/c1-21-13-6-4-12(8-15(13)22-2)18-17(10-20)23-16-7-11(9-19)3-5-14(16)24-18/h3-9,17-18,20H,10H2,1-2H3/t17-,18-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2[C@@H](OC3=C(O2)C=CC(=C3)C=O)CO)OC |
| Xlogp | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H18O6 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients