Rivulalactone
PubChem CID: 10656064
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| Compound Synonyms | rivulalactone, (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo(5.2.2.01,6)undecan-8-one, (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one, CHEMBL505527 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C12H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INZNWRIFLOKNQB-MZQLCRGXSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.057 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.009 |
| Compound Name | Rivulalactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1201925999999998 |
| Inchi | InChI=1S/C12H18O3/c1-7-3-4-9(13)12-6-5-8(10(14)15-12)11(7,12)2/h7-9,13H,3-6H2,1-2H3/t7-,8+,9+,11-,12-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@]23[C@@]1([C@H](CC2)C(=O)O3)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients