(9aS)-9a-hydroxy-3,5,8-trimethyl-4,9-dihydrobenzo[f][1]benzofuran-2-one
PubChem CID: 42632428
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9aS)-9a-hydroxy-3,5,8-trimethyl-4,9-dihydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVZUGUCJUJYKHS-HNNXBMFYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.816 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.108 |
| Compound Name | (9aS)-9a-hydroxy-3,5,8-trimethyl-4,9-dihydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9242646666666663 |
| Inchi | InChI=1S/C15H16O3/c1-8-4-5-9(2)12-7-15(17)13(6-11(8)12)10(3)14(16)18-15/h4-5,17H,6-7H2,1-3H3/t15-/m0/s1 |
| Smiles | CC1=C2CC3=C(C(=O)O[C@]3(CC2=C(C=C1)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients