(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolidine-2,4-diol
PubChem CID: 162975410
Connections displayed (default: 10).
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| Topological Polar Surface Area | 62.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolidine-2,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C14H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UARHSYWEZRAIGU-DGJRKYIQSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -7.802 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.044 |
| Compound Name | (2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolidine-2,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 267.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 267.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2638992105263154 |
| Inchi | InChI=1S/C14H21NO4/c1-8-13(16)12(15(2)14(8)17)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12+,13+,14-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H](N([C@@H]1O)C)C2=CC(=C(C=C2)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chaiturus Marrubiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Codonopsis Clematidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients