Isodihydronepetalactone
PubChem CID: 6432179
Connections displayed (default: 10).
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| Compound Synonyms | Cyclopenta[c]pyran-1(3H)-one, hexahydro-4.alpha.,7.alpha.-dimethyl-, Isodihydronepetalactone, Cyclopenta[c]pyran-1(3H)-one, hexahydro-4,7-dimethyl-, (4.alpha.,4a.alpha.,7.alpha.,7a.alpha.)-, Isonepetalactone, dihydro-, Nepetalactone, isodihydro-, .alpha.-Dihydronepetalactone, Nepetalactone, .alpha.-dihydro-, 3,4.alpha.-dihydro-4a.alpha.,7.alpha.,7a.alpha.-Nepetalactone, 4.alpha.,7.alpha.-Dimethylhexahydrocyclopenta[c]pyran-1(3H)-one, SCHEMBL3208290, LSRNBGXEEKNZHN-RBXMUDONSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,4aR,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSRNBGXEEKNZHN-RBXMUDONSA-N |
| Fcsp3 | 0.9 |
| Logs | -1.921 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.384 |
| Compound Name | Isodihydronepetalactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4958632 |
| Inchi | InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H]1C(=O)OC[C@@H]2C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients