(S)-(3,4-dimethoxyphenyl)-[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol
PubChem CID: 16105440
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| Topological Polar Surface Area | 86.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (S)-(3,4-dimethoxyphenyl)-[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHXRGUWLQJECEW-RZTYQLBFSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.386 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.313 |
| Compound Name | (S)-(3,4-dimethoxyphenyl)-[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.348052696551725 |
| Inchi | InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@H](CO2)[C@@H](C3=CC(=C(C=C3)OC)OC)O)CO)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients