(1S,2S)-1-ethoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol
PubChem CID: 145952651
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| Compound Synonyms | CHEMBL4166039 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2S)-1-ethoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C14H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHMXXWPCCYKAQZ-LKFCYVNXSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.005 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.0 |
| Compound Name | (1S,2S)-1-ethoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 270.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3208992105263153 |
| Inchi | InChI=1S/C14H22O5/c1-6-19-14(9(2)15)10-7-12(17-4)13(18-5)8-11(10)16-3/h7-9,14-15H,6H2,1-5H3/t9-,14+/m0/s1 |
| Smiles | CCO[C@@H](C1=CC(=C(C=C1OC)OC)OC)[C@H](C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients