(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one
PubChem CID: 162996111
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKPRUPNPBRCANP-OLZOCXBDSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.9 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.703 |
| Compound Name | (2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6247242 |
| Inchi | InChI=1S/C20H22O5/c1-12(8-14-4-6-16(21)18(9-14)23-3)13(2)20(22)15-5-7-17-19(10-15)25-11-24-17/h4-7,9-10,12-13,21H,8,11H2,1-3H3/t12-,13+/m1/s1 |
| Smiles | C[C@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)C(=O)C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients