Isocantleyine
PubChem CID: 126750
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| Compound Synonyms | Isocantleyine, 143564-04-9, 5H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methylmethyl ester, 5H-2-Pyridine-4-carboxylic acid, 6,7-dihydro-6-hydroxy-7-methyl-, methyl ester, (6R-trans)-, DTXSID50931951, methyl (6R,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate, methyl 6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate |
|---|---|
| Topological Polar Surface Area | 59.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (6R,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C11H13NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJGLQDXKEOEIFB-LHLIQPBNSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -1.565 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.887 |
| Compound Name | Isocantleyine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 207.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 207.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 207.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7361197999999998 |
| Inchi | InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10-/m1/s1 |
| Smiles | C[C@H]1[C@@H](CC2=C(C=NC=C12)C(=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Siphonostegia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients