5-[(3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
PubChem CID: 102004873
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| Compound Synonyms | Asarinin |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-[(3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C20H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PEYUIKBAABKQKQ-NRFVGKODSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 5-[(3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9349580615384627 |
| Inchi | InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20?/m0/s1 |
| Smiles | C1[C@H]2[C@H](CO[C@H]2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eleutherococcus Gracilistylus (Plant) Rel Props:Source_db:cmaup_ingredients