[(2S,3R,4S)-2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate
PubChem CID: 102021580
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,3R,4S)-2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOFBZKYDNAOAQJ-WHSLLNHNSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.745 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.774 |
| Compound Name | [(2S,3R,4S)-2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.679840400000001 |
| Inchi | InChI=1S/C22H26O8/c1-25-17-7-5-13(9-19(17)27-3)21-15(16(23)12-29-21)11-30-22(24)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21,23H,11-12H2,1-4H3/t15-,16-,21-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@@H]([C@@H](CO2)O)COC(=O)C3=CC(=C(C=C3)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients