5-[6-(3,4,5-Trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
PubChem CID: 3836321
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Epiaschantin, 41689-50-3, 1,3-Benzodioxole, 5-[tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-, 1H,3H-Furo[3,4-c]furan, 3a.beta.,4,6,6a.beta.-tetrahydro-1.beta.-[3,4-(methylenedioxy)phenyl]-4.beta.-(3,4,5-trimethoxyphenyl)-, 5-((1S,3aR,4S,6aR)-4-(3,4,5-Trimethoxyphenyl)hexahydrofuro[3,4-c]furan-1-yl)benzo[d][1,3]dioxole, RBA68950 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | ONDWGDNAFRAXCN-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Compound Name | 5-[6-(3,4,5-Trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.050254296551725 |
| Inchi | InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5 |
| Xlogp | 2.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H24O7 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients