(3aR,4aS,8R,8aS,9aR)-4a,8-dihydroxy-8a-methyl-3,5-dimethylidene-4,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,7-dione
PubChem CID: 163041728
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,4aS,8R,8aS,9aR)-4a,8-dihydroxy-8a-methyl-3,5-dimethylidene-4,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,7-dione |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHZROJQAJIWOAB-FWTMIXAASA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (3aR,4aS,8R,8aS,9aR)-4a,8-dihydroxy-8a-methyl-3,5-dimethylidene-4,8,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6032847999999997 |
| Inchi | InChI=1S/C15H18O5/c1-7-4-10(16)12(17)14(3)6-11-9(5-15(7,14)19)8(2)13(18)20-11/h9,11-12,17,19H,1-2,4-6H2,3H3/t9-,11-,12+,14+,15+/m1/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H](C[C@@]1(C(=C)CC(=O)[C@@H]2O)O)C(=C)C(=O)O3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Guatteria Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients