1,4-Benzodioxin-2(3H)-one, 6,8-dimethoxy-3-(1-methylethylidene)-
PubChem CID: 157649
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 80453-42-5, 1,4-Benzodioxin-2(3H)-one, 6,8-dimethoxy-3-(1-methylethylidene)-, DTXSID10230336, 5,7-dimethoxy-2-propan-2-ylidene-1,4-benzodioxin-3-one, DTXCID10152827 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-2-propan-2-ylidene-1,4-benzodioxin-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RUSOQDVMBDLJIA-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 1,4-Benzodioxin-2(3H)-one, 6,8-dimethoxy-3-(1-methylethylidene)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.320616666666666 |
| Inchi | InChI=1S/C13H14O5/c1-7(2)11-13(14)18-12-9(16-4)5-8(15-3)6-10(12)17-11/h5-6H,1-4H3 |
| Smiles | CC(=C1C(=O)OC2=C(O1)C=C(C=C2OC)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 - 3. Outgoing r'ship
FOUND_INto/from Magnolia Liliiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients