4-[1-(1,3-Benzodioxol-5-yl)-1-oxopropan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
PubChem CID: 14130915
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| Compound Synonyms | DTXSID701111299, 116424-71-6, 4-[2-(1,3-Benzodioxol-5-yl)-1-methyl-2-oxoethyl]-4,5-dimethoxy-2-(2-propen-1-yl)-2,5-cyclohexadien-1-one |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYVJMGLRFFOZES-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.701 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.762 |
| Compound Name | 4-[1-(1,3-Benzodioxol-5-yl)-1-oxopropan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.615530644444445 |
| Inchi | InChI=1S/C21H22O6/c1-5-6-15-11-21(25-4,19(24-3)10-16(15)22)13(2)20(23)14-7-8-17-18(9-14)27-12-26-17/h5,7-11,13H,1,6,12H2,2-4H3 |
| Smiles | CC(C(=O)C1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients