(2R,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane
PubChem CID: 101009521
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| Topological Polar Surface Area | 40.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C12H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPWQZYRDLOGPMX-KRTXAFLBSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.989 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.925 |
| Compound Name | (2R,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3337871999999997 |
| Inchi | InChI=1S/C12H16O4/c1-7-12(16-7)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-7,12H,1-4H3/t7-,12+/m1/s1 |
| Smiles | C[C@@H]1[C@H](O1)C2=CC(=C(C=C2OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients