Neonepetalactone
PubChem CID: 12313200
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| Compound Synonyms | Neonepetalactone, (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta(c)pyran-1-one, (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one, 24190-25-8 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C10H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDXDSAWGUGHUQP-JGVFFNPUSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.669 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.528 |
| Compound Name | Neonepetalactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9856639999999999 |
| Inchi | InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h7-8H,3-5H2,1-2H3/t7-,8+/m0/s1 |
| Smiles | C[C@H]1COC(=O)C2=C(CC[C@H]12)C |
| 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