(1S,2R)-2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1H-3-benzoxocin-9-ol
PubChem CID: 163101056
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| Topological Polar Surface Area | 77.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2R)-2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1H-3-benzoxocin-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEHBLBCFYOXDFI-IERDGZPVSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.766 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.934 |
| Compound Name | (1S,2R)-2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1H-3-benzoxocin-9-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.81097348888889 |
| Inchi | InChI=1S/C21H26O6/c1-24-18-7-6-14(10-20(18)26-3)21-16(12-22)15-11-17(23)19(25-2)9-13(15)5-4-8-27-21/h6-7,9-11,16,21-23H,4-5,8,12H2,1-3H3/t16-,21+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2[C@@H](C3=CC(=C(C=C3CCCO2)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