(5R,8S)-2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-1,4-dione
PubChem CID: 162969775
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,8S)-2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MRBHBDRZSNAKHO-KOLCDFICSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.991 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.781 |
| Compound Name | (5R,8S)-2,5-dimethyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2619026 |
| Inchi | InChI=1S/C15H20O2/c1-8(2)11-6-5-9(3)13-12(16)7-10(4)15(17)14(11)13/h7-9,11H,5-6H2,1-4H3/t9-,11+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=C1C(=O)C=C(C2=O)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