Taiwaniaquinone
PubChem CID: 11290884
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Taiwaniaquinone, CHEMBL1088627, (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTLCOGFYOXOPRS-VTOVKPRRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.336 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.735 |
| Compound Name | Taiwaniaquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3101962 |
| Inchi | InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-12,19H,7-9H2,1-6H3/t12-,19-,21+/m0/s1 |
| Smiles | CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)C=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all