(2S)-6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]-2,3-dihydrochromen-4-one
PubChem CID: 162928712
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| Topological Polar Surface Area | 54.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOQAPYCQKFKRID-HNNXBMFYSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.608 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.431 |
| Compound Name | (2S)-6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.234124200000001 |
| Inchi | InChI=1S/C20H22O5/c1-22-14-7-4-13(5-8-14)6-9-15-10-17(21)16-11-19(23-2)20(24-3)12-18(16)25-15/h4-5,7-8,11-12,15H,6,9-10H2,1-3H3/t15-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)CC[C@H]2CC(=O)C3=CC(=C(C=C3O2)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients