(1R,2R,3R)-1-(3,4-dimethoxyphenyl)-7-methoxy-2,3-dimethyl-tetralin-6-ol
PubChem CID: 45269248
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| Compound Synonyms | CHEMBL564817, (1R,2R,3R)-1-(3,4-dimethoxyphenyl)-7-methoxy-2,3-dimethyl-tetralin-6-ol |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6R,7R)-5-(3,4-dimethoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PLNZSVOTOMAFQW-SQHYZVFZSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.425 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.423 |
| Compound Name | (1R,2R,3R)-1-(3,4-dimethoxyphenyl)-7-methoxy-2,3-dimethyl-tetralin-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.090897000000001 |
| Inchi | InChI=1S/C21H26O4/c1-12-8-15-9-17(22)19(24-4)11-16(15)21(13(12)2)14-6-7-18(23-3)20(10-14)25-5/h6-7,9-13,21-22H,8H2,1-5H3/t12-,13-,21-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1C)C3=CC(=C(C=C3)OC)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all