(4R,4aR,7R,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID: 6432464
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| Compound Synonyms | 4,7-Dimethylhexahydrocyclopenta[c]pyran-3(1H)-one # |
|---|---|
| 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,7R,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C10H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYEFRAMOOLOUKA-HXFLIBJXSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.047 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.968 |
| Compound Name | (4R,4aR,7R,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| 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 | -2.4958631999999996 |
| Inchi | InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@H]1COC(=O)[C@@H]2C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients