(3S,4R,5S)-5-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-(4-methoxyphenyl)oxolan-3-ol
PubChem CID: 51040474
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| Compound Synonyms | CHEMBL1689212 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4R,5S)-5-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-(4-methoxyphenyl)oxolan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOBMPBLQBUANQN-XLNTUCKNSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.401 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.242 |
| Compound Name | (3S,4R,5S)-5-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-4-(4-methoxyphenyl)oxolan-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1603556615384627 |
| Inchi | InChI=1S/C20H24O6/c1-23-14-7-4-12(5-8-14)18-15(21)11-26-20(18)19(22)13-6-9-16(24-2)17(10-13)25-3/h4-10,15,18-22H,11H2,1-3H3/t15-,18-,19-,20+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2[C@@H](CO[C@@H]2[C@@H](C3=CC(=C(C=C3)OC)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all