4-[2,2-bis(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2H-furan-5-one
PubChem CID: 162968530
Connections displayed (default: 10).
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| Topological Polar Surface Area | 81.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2,2-bis(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JFGWUADXDKZISA-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.633 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.806 |
| Compound Name | 4-[2,2-bis(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.482942800000002 |
| Inchi | InChI=1S/C22H20O8/c1-24-16-6-13(8-18-20(16)29-10-27-18)15(5-12-3-4-26-22(12)23)14-7-17(25-2)21-19(9-14)28-11-30-21/h3,6-9,15H,4-5,10-11H2,1-2H3 |
| Smiles | COC1=CC(=CC2=C1OCO2)C(CC3=CCOC3=O)C4=CC5=C(C(=C4)OC)OCO5 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients