(3R)-5,8,9-trimethoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-3-ol
PubChem CID: 101132831
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5,8,9-trimethoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGCOBBAEYCPRSW-GFCCVEGCSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -5.245 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.81 |
| Compound Name | (3R)-5,8,9-trimethoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 319.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.480952530434783 |
| Inchi | InChI=1S/C17H21NO5/c1-17(2)12(19)8-10-14(21-4)9-6-7-11(20-3)15(22-5)13(9)18-16(10)23-17/h6-7,12,19H,8H2,1-5H3/t12-/m1/s1 |
| Smiles | CC1([C@@H](CC2=C(C3=C(C(=C(C=C3)OC)OC)N=C2O1)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients