4-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-1H-benzo[f][2]benzofuran-3-one
PubChem CID: 162914602
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-1H-benzo[f][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJNRUFQOJBJTQZ-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -6.755 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.12 |
| Compound Name | 4-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-1H-benzo[f][2]benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.938694483870969 |
| Inchi | InChI=1S/C25H22O6/c1-14(2)6-7-28-22-11-18-16(10-20(22)27-3)8-17-12-29-25(26)24(17)23(18)15-4-5-19-21(9-15)31-13-30-19/h4-6,8-11H,7,12-13H2,1-3H3 |
| Smiles | CC(=CCOC1=CC2=C(C3=C(COC3=O)C=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Conraui (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vicia Balansae (Plant) Rel Props:Source_db:cmaup_ingredients