(3R)-6-methyl-3-[(3S,4R)-4-methyl-2-oxooxolan-3-yl]-3H-benzo[g][2]benzofuran-1-one
PubChem CID: 71816414
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R)-6-methyl-3-[(3S,4R)-4-methyl-2-oxooxolan-3-yl]-3H-benzo[g][2]benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GSNKNWJVXKWHRK-FSBGKCOPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.559 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.535 |
| Compound Name | (3R)-6-methyl-3-[(3S,4R)-4-methyl-2-oxooxolan-3-yl]-3H-benzo[g][2]benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.102160036363636 |
| Inchi | InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-16(13)14-10(2)8-21-17(14)19/h3-7,10,14,16H,8H2,1-2H3/t10-,14-,16-/m0/s1 |
| Smiles | C[C@H]1COC(=O)[C@@H]1[C@@H]2C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Siversiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients