(1S)-1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID: 162957660
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C18H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZIUYJPOBCMPON-SNVBAGLBSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.783 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.473 |
| Compound Name | (1S)-1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.395931171428571 |
| Inchi | InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-7,10H,3,5,8H2,1-2H3/t10-/m1/s1 |
| Smiles | C[C@@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC=C4C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients