(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one
PubChem CID: 162865568
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRBCXNICXUJJIW-KGLIPLIRSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.701 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.825 |
| Compound Name | (2S,3R)-1-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.839930061538462 |
| Inchi | InChI=1S/C21H24O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14H,9,12H2,1-4H3/t13-,14+/m1/s1 |
| Smiles | C[C@H](CC1=CC(=C(C=C1)OC)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