8a-Hydroxy-3,3,6,6,8,8-hexamethyl-1,2-benzodioxine-5,7-dione
PubChem CID: 11207902
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| Compound Synonyms | Compound NP-007749, CHEMBL445267, AKOS040739442 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8a-hydroxy-3,3,6,6,8,8-hexamethyl-1,2-benzodioxine-5,7-dione |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C14H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBYZFUSXTLJWFM-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 8a-Hydroxy-3,3,6,6,8,8-hexamethyl-1,2-benzodioxine-5,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 268.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 268.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2721157999999995 |
| Inchi | InChI=1S/C14H20O5/c1-11(2)7-8-9(15)12(3,4)10(16)13(5,6)14(8,17)19-18-11/h7,17H,1-6H3 |
| Smiles | CC1(C=C2C(=O)C(C(=O)C(C2(OO1)O)(C)C)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodomyrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients