Gentianal
PubChem CID: 171304
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| Compound Synonyms | Gentianal, 53848-05-8, 1-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde, 3,4,6,7-Tetrahydro-1-methyl-6-oxo-1H-pyrano(3,4-c)pyridine-5-carboxaldehyde, 1H-Pyrano(3,4-c)pyridine-5-carboxaldehyde, 3,4,6,7-tetrahydro-1-methyl-6-oxo-, 1-methyl-6-oxo-1,3,4,7-tetrahydropyrano(3,4-c)pyridine-5-carbaldehyde, DTXSID10968622, 6-Hydroxy-1-methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C10H11NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPQNWNGKRKIZFD-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.023 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.826 |
| Compound Name | Gentianal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 193.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 193.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 193.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8748952571428565 |
| Inchi | InChI=1S/C10H11NO3/c1-6-8-4-11-10(13)9(5-12)7(8)2-3-14-6/h4-6H,2-3H2,1H3,(H,11,13) |
| Smiles | CC1C2=CNC(=O)C(=C2CCO1)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients