(1R,4aR)-1-hydroxy-1-(hydroxymethyl)-4,4a,5,6-tetrahydrocyclopenta[c]pyran-3-one
PubChem CID: 162886063
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4aR)-1-hydroxy-1-(hydroxymethyl)-4,4a,5,6-tetrahydrocyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C9H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTCDAEXXECYNNS-MUWHJKNJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.829 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.047 |
| Compound Name | (1R,4aR)-1-hydroxy-1-(hydroxymethyl)-4,4a,5,6-tetrahydrocyclopenta[c]pyran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 184.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.44348419999999994 |
| Inchi | InChI=1S/C9H12O4/c10-5-9(12)7-3-1-2-6(7)4-8(11)13-9/h3,6,10,12H,1-2,4-5H2/t6-,9+/m1/s1 |
| Smiles | C1C[C@@H]2CC(=O)O[C@](C2=C1)(CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Genista Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients