(1R,2R)-1-methoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol
PubChem CID: 145959569
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| Compound Synonyms | CHEMBL4164558 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-1-methoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C13H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IXNRGYSRFBDZLB-OQPBUACISA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.718 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.242 |
| Compound Name | (1R,2R)-1-methoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 256.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0798142666666664 |
| Inchi | InChI=1S/C13H20O5/c1-8(14)13(18-5)9-6-11(16-3)12(17-4)7-10(9)15-2/h6-8,13-14H,1-5H3/t8-,13+/m1/s1 |
| Smiles | C[C@H]([C@@H](C1=CC(=C(C=C1OC)OC)OC)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients