Taiwaniaquinol F
PubChem CID: 46880979
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| Compound Synonyms | Taiwaniaquinol F, CHEMBL1087414, (4aS,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9a-dihydro-3H-fluorene-2,9-dione, 858133-96-7 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9a-dihydro-3H-fluorene-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VIRHHCMHBQFERA-UYAOXDASSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.367 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.547 |
| Compound Name | Taiwaniaquinol F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.377022600000001 |
| Inchi | InChI=1S/C20H26O5/c1-9(2)11-14(22)12-13(16(24)17(11)25-6)20(5)8-7-10(21)19(3,4)18(20)15(12)23/h9,18,22,24H,7-8H2,1-6H3/t18-,20-/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCC(=O)C([C@H]3C2=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