5-[(3R,3aR,6S,6aR)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
PubChem CID: 162902553
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(3R,3aR,6S,6aR)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXYFFRZGPDZASV-XDESJKQVSA-N |
| Fcsp3 | 0.44 |
| Logs | -4.313 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.2 |
| Compound Name | 5-[(3R,3aR,6S,6aR)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.077608212903226 |
| Inchi | InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24+,25-/m0/s1 |
| Smiles | CC(=CCOC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Acanthopodium (Plant) Rel Props:Source_db:cmaup_ingredients