(4aR,6S,7R,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID: 44566204
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| Compound Synonyms | CHEMBL495275 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,6S,7R,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C9H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPDXVBIWZBJGSX-NGJRWZKOSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.237 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.822 |
| Compound Name | (4aR,6S,7R,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 170.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3047896 |
| Inchi | InChI=1S/C9H14O3/c1-5-7-4-12-9(11)3-6(7)2-8(5)10/h5-8,10H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@H]1COC(=O)C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caiophora Coronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all