3-[(4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl)oxy]-3,4,7-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
PubChem CID: 5320122
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl)oxy]-3,4,7-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXFBSJZTEMCZFX-UHFFFAOYSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.913 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.35 |
| Compound Name | 3-[(4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl)oxy]-3,4,7-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2815884 |
| Inchi | InChI=1S/C21H32O5/c1-10-6-8-14-12(3)20(24-18(22)16(10)14)26-21(5)13(4)15-9-7-11(2)17(15)19(23)25-21/h10-17,20H,6-9H2,1-5H3 |
| Smiles | CC1CCC2C1C(=O)OC(C2C)OC3(C(C4CCC(C4C(=O)O3)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all