[(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 4-hydroxy-3-methoxybenzoate
PubChem CID: 49870921
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| Compound Synonyms | CHEMBL3978563 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RDGSTQATNIUZGD-NSPYISDASA-N |
| Fcsp3 | 0.3 |
| Logs | -4.485 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.777 |
| Compound Name | [(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.880401488888889 |
| Inchi | InChI=1S/C20H20O7/c1-11(12(2)21)19(13-5-7-16-18(8-13)26-10-25-16)27-20(23)14-4-6-15(22)17(9-14)24-3/h4-9,11,19,22H,10H2,1-3H3/t11-,19-/m1/s1 |
| Smiles | C[C@@H]([C@H](C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)O)OC)C(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients