9-(1,3-Benzodioxol-5-yl)-5-methoxy-[1]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID: 5321603
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-5-methoxy-[1]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBYROJNZMZOSDJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -6.904 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.783 |
| Compound Name | 9-(1,3-Benzodioxol-5-yl)-5-methoxy-[1]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.965040342857145 |
| Inchi | InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(19-13(22)7-24-21(19)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3 |
| Smiles | COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)C(=O)CO2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diphasiastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Geranium Nepalense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Haplopappus Ciliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hertia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hypoestes Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Kippistia Suaedifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uncaria Gambier (Plant) Rel Props:Source_db:cmaup_ingredients