TaiwaniaquinolD
PubChem CID: 12088767
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| Compound Synonyms | TaiwaniaquinolD, Taiwaniaquinol D, CHEMBL1088042, SCHEMBL18105235, (4aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluorene-9-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluorene-9-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JILXWJZSXVLMCM-OAQYLSRUSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.336 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.735 |
| Compound Name | TaiwaniaquinolD |
| Prediction Hob Swissadme | 1.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9161962 |
| 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/h10-11,23-24H,7-9H2,1-6H3/t21-/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC(C3=C2C=O)(C)C)C)O |
| 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