Boschnialactone
PubChem CID: 442420
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| Compound Synonyms | Boschnialactone, 17957-87-8, C09772, (4aR,7R,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one, (-)-Boschnialactone, AC1L9CSB, 7-Methylhexahydrocyclopenta[c]pyran-3(1H)-one, CHEBI:3158, (6R)-9-METHYL-3-OXABICYCLO[4.3.0]NONAN-4-ONE, DTXSID00939240, Q27105962 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,7R,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C9H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGWJUWSHYRJZKH-BWZBUEFSSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.01 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.026 |
| Compound Name | Boschnialactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0497958 |
| Inchi | InChI=1S/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1COC(=O)C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients