(5R,7S)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID: 5318708
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,7S)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C9H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKZXAOPEOQRJLJ-URUNJKECSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -7.58 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.343 |
| Compound Name | (5R,7S)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 186.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6290834 |
| Inchi | InChI=1S/C9H14O4/c1-9(12)3-7(10)5-2-8(11)13-4-6(5)9/h5-7,10,12H,2-4H2,1H3/t5?,6?,7-,9+/m1/s1 |
| Smiles | C[C@@]1(C[C@H](C2C1COC(=O)C2)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients