(5S)-9-hydroxy-3,4,5-trimethyl-6,7-dihydro-5H-benzo[f][1]benzofuran-8-one
PubChem CID: 21678237
Connections displayed (default: 10).
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| Topological Polar Surface Area | 50.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-9-hydroxy-3,4,5-trimethyl-6,7-dihydro-5H-benzo[f][1]benzofuran-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDJUBPMEWUVPGM-ZETCQYMHSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.511 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.489 |
| Compound Name | (5S)-9-hydroxy-3,4,5-trimethyl-6,7-dihydro-5H-benzo[f][1]benzofuran-8-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 | -4.042998 |
| Inchi | InChI=1S/C15H16O3/c1-7-4-5-10(16)13-11(7)9(3)12-8(2)6-18-15(12)14(13)17/h6-7,17H,4-5H2,1-3H3/t7-/m0/s1 |
| Smiles | C[C@H]1CCC(=O)C2=C1C(=C3C(=COC3=C2O)C)C |
| 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