5,6,7-Trimethoxy-2-propan-2-ylidene-1,4-benzodioxin-3-one
PubChem CID: 162892598
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7-trimethoxy-2-propan-2-ylidene-1,4-benzodioxin-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C14H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHFPJUFRLQTVDU-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 5,6,7-Trimethoxy-2-propan-2-ylidene-1,4-benzodioxin-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 280.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 280.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3972112 |
| Inchi | InChI=1S/C14H16O6/c1-7(2)10-14(15)20-12-9(19-10)6-8(16-3)11(17-4)13(12)18-5/h6H,1-5H3 |
| Smiles | CC(=C1C(=O)OC2=C(C(=C(C=C2O1)OC)OC)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostophyllum Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Aucheri (Plant) Rel Props:Source_db:cmaup_ingredients