Mansonone B
PubChem CID: 162970918
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| Compound Synonyms | Mansonone B |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,8R)-4-hydroxy-3,8-dimethyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCLVDKKYLMUFFL-PSASIEDQSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.669 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.846 |
| Compound Name | Mansonone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2728964 |
| Inchi | InChI=1S/C15H20O3/c1-7(2)10-6-5-8(3)11-12(10)13(16)9(4)14(17)15(11)18/h7-8,10,16H,5-6H2,1-4H3/t8-,10-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H](C2=C1C(=O)C(=O)C(=C2O)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients