Taiwaniaquinol B
PubChem CID: 11688549
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| Compound Synonyms | Taiwaniaquinol B, (4aS,9aR)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one, CHEMBL1087912, SCHEMBL18105238, 170384-72-2 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,9aR)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZLPUCMOBKVMOI-UYAOXDASSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.588 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.791 |
| Compound Name | Taiwaniaquinol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.456928 |
| Inchi | InChI=1S/C20H28O4/c1-10(2)11-14(21)12-13(16(23)17(11)24-6)20(5)9-7-8-19(3,4)18(20)15(12)22/h10,18,21,23H,7-9H2,1-6H3/t18-,20-/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([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