Taiwaniaquinol C
PubChem CID: 46880977
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| Compound Synonyms | Taiwaniaquinol C, CHEMBL1088041, (4aS,9S,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde, 696646-73-8 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,9S,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHSCVTPHQHBWMZ-ZPDQPEGFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.87 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.428 |
| Compound Name | Taiwaniaquinol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0924954 |
| Inchi | InChI=1S/C21H30O4/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/h10-12,19,23-24H,7-9H2,1-6H3/t12-,19+,21-/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([C@@H]3[C@@H]2C=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