(1S)-6,7,8-Trimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID: 44559396
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| Compound Synonyms | 4973-61-9, DTXSID10659482, (1S)-6,7,8-Trimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline, (S)-6,7,8-Trimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline |
|---|---|
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-6,7,8-trimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C14H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SDLPOZWCCRGUOA-VIFPVBQESA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.804 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.713 |
| Compound Name | (1S)-6,7,8-Trimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 251.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 251.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 251.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7761878666666666 |
| Inchi | InChI=1S/C14H21NO3/c1-9-12-10(6-7-15(9)2)8-11(16-3)13(17-4)14(12)18-5/h8-9H,6-7H2,1-5H3/t9-/m0/s1 |
| Smiles | C[C@H]1C2=C(C(=C(C=C2CCN1C)OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Chiapensis (Plant) Rel Props:Source_db:cmaup_ingredients