(1'R,2R,4S,5'S,6R)-6-acetyl-6-methoxy-6',6'-dimethyl-4-propan-2-ylspiro[4,7-dihydro-3H-cyclopenta[b]pyran-2,2'-bicyclo[3.1.1]heptane]-5-one
PubChem CID: 162673383
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| Compound Synonyms | CHEMBL4793878 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1'R,2R,4S,5'S,6R)-6-acetyl-6-methoxy-6',6'-dimethyl-4-propan-2-ylspiro[4,7-dihydro-3H-cyclopenta[b]pyran-2,2'-bicyclo[3.1.1]heptane]-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FHMYKHBQGLPBNF-NOBXLTISSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.609 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.364 |
| Compound Name | (1'R,2R,4S,5'S,6R)-6-acetyl-6-methoxy-6',6'-dimethyl-4-propan-2-ylspiro[4,7-dihydro-3H-cyclopenta[b]pyran-2,2'-bicyclo[3.1.1]heptane]-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1954628000000005 |
| Inchi | InChI=1S/C22H32O4/c1-12(2)15-10-21(8-7-14-9-17(21)20(14,4)5)26-16-11-22(25-6,13(3)23)19(24)18(15)16/h12,14-15,17H,7-11H2,1-6H3/t14-,15-,17+,21+,22+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC4=C1C(=O)[C@@](C4)(C(=O)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plinia Cauliflora (Plant) Rel Props:Source_db:cmaup_ingredients