(4aR,5R,8aR,9aS)-9a-methoxy-3,5,8a-trimethyl-4,4a,5,9-tetrahydrobenzo[f][1]benzofuran-2,6-dione
PubChem CID: 145949827
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| Compound Synonyms | CHEMBL4171423 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,8aR,9aS)-9a-methoxy-3,5,8a-trimethyl-4,4a,5,9-tetrahydrobenzo[f][1]benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C16H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUXBVXCDSGYACI-POBSAJCXSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.375 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.848 |
| Compound Name | (4aR,5R,8aR,9aS)-9a-methoxy-3,5,8a-trimethyl-4,4a,5,9-tetrahydrobenzo[f][1]benzofuran-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6338584000000003 |
| Inchi | InChI=1S/C16H20O4/c1-9-11-7-12-10(2)14(18)20-16(12,19-4)8-15(11,3)6-5-13(9)17/h5-6,9,11H,7-8H2,1-4H3/t9-,11-,15+,16+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC3=C(C(=O)O[C@]3(C[C@@]2(C=CC1=O)C)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients