(2r)-1-(2-Hydroxy-4-methoxyphenyl)-3-(3,4-methylenedioxyphenyl)-propan-2-ol
PubChem CID: 162954302
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| Compound Synonyms | (2r)-1-(2-hydroxy-4-methoxyphenyl)-3-(3,4-methylenedioxyphenyl)-propan-2-ol |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2R)-3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRSSDSBXXKCPMW-CYBMUJFWSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.989 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.083 |
| Compound Name | (2r)-1-(2-Hydroxy-4-methoxyphenyl)-3-(3,4-methylenedioxyphenyl)-propan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.646557563636364 |
| Inchi | InChI=1S/C17H18O5/c1-20-14-4-3-12(15(19)9-14)8-13(18)6-11-2-5-16-17(7-11)22-10-21-16/h2-5,7,9,13,18-19H,6,8,10H2,1H3/t13-/m1/s1 |
| Smiles | COC1=CC(=C(C=C1)C[C@@H](CC2=CC3=C(C=C2)OCO3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Klasea Sogdiana (Plant) Rel Props:Source_db:cmaup_ingredients