5-[(3S,3aS,6R,6aS)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
PubChem CID: 10089592
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| Topological Polar Surface Area | 66.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(3S,3aS,6R,6aS)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BURBOJZOZGMMQF-FQZPYLGXSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.369 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.278 |
| Compound Name | 5-[(3S,3aS,6R,6aS)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7554572615384623 |
| Inchi | InChI=1S/C20H20O6/c1-22-16-4-2-11(6-15(16)21)19-13-8-24-20(14(13)9-23-19)12-3-5-17-18(7-12)26-10-25-17/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Episcopale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ardisia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Iris Spuria (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubus Trifidus (Plant) Rel Props:Source_db:cmaup_ingredients