(5R)-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID: 101297702
Connections displayed (default: 10).
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| Topological Polar Surface Area | 47.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTZQYIRYJDLTJO-SSDOTTSWSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.875 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.082 |
| Compound Name | (5R)-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 230.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3374776588235298 |
| Inchi | InChI=1S/C14H14O3/c1-7-4-3-5-9-10(7)13(16)11-8(2)6-17-14(11)12(9)15/h6-7H,3-5H2,1-2H3/t7-/m1/s1 |
| Smiles | C[C@@H]1CCCC2=C1C(=O)C3=C(C2=O)OC=C3C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flourensia Cernua (Plant) Rel Props:Source_db:cmaup_ingredients