[(1R,2R,3S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-methylbutyl] 1,3-benzodioxole-5-carboxylate
PubChem CID: 163004119
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2R,3S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-methylbutyl] 1,3-benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UZPAQQKUESDTHD-UYSIFFEZSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.317 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.443 |
| Compound Name | [(1R,2R,3S)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-methylbutyl] 1,3-benzodioxole-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.09450068888889 |
| Inchi | InChI=1S/C20H22O7/c1-11(12(2)21)19(13-4-6-15(22)17(8-13)24-3)27-20(23)14-5-7-16-18(9-14)26-10-25-16/h4-9,11-12,19,21-22H,10H2,1-3H3/t11-,12+,19-/m1/s1 |
| Smiles | C[C@H]([C@H](C)O)[C@H](C1=CC(=C(C=C1)O)OC)OC(=O)C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients