Taiwaniaquinol A
PubChem CID: 15276284
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| Compound Synonyms | Taiwaniaquinol A, (6R,6aS,10aS)-5-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-indeno[2,1-g][1,3]benzodioxole-6-carbaldehyde, (6R,6aS,10aS)-5-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-indeno(2,1-g)(1,3)benzodioxole-6-carbaldehyde, CHEMBL1088069, 170384-71-1 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,6aS,10aS)-5-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-indeno[2,1-g][1,3]benzodioxole-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZYATGGRHPWBCT-VTOVKPRRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.95 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.984 |
| Compound Name | Taiwaniaquinol A |
| 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 | -5.2719962 |
| Inchi | InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(9-22)19-20(3,4)7-6-8-21(19,5)15(14)18-17(13)24-10-25-18/h9,11-12,19,23H,6-8,10H2,1-5H3/t12-,19-,21+/m0/s1 |
| Smiles | CC(C)C1=C(C2=C(C3=C1OCO3)[C@]4(CCCC([C@@H]4[C@H]2C=O)(C)C)C)O |
| Nring | 4.0 |
| 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