[(5S,6R,7R)-6-(acetyloxymethyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
PubChem CID: 162960436
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(5S,6R,7R)-6-(acetyloxymethyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C25H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLRUMQMKXILLFB-KDLAUNOPSA-N |
| Fcsp3 | 0.44 |
| Logs | -4.703 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.887 |
| Compound Name | [(5S,6R,7R)-6-(acetyloxymethyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.553414470588236 |
| Inchi | InChI=1S/C25H28O9/c1-13(26)31-10-17-5-15-6-20-21(34-12-33-20)9-18(15)24(19(17)11-32-14(2)27)16-7-22(29-3)25(28)23(8-16)30-4/h6-9,17,19,24,28H,5,10-12H2,1-4H3/t17-,19-,24-/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1CC2=CC3=C(C=C2[C@@H]([C@H]1COC(=O)C)C4=CC(=C(C(=C4)OC)O)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diphasiastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Franckiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Geranium Nepalense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Haplopappus Ciliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hertia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Kippistia Suaedifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Uncaria Gambier (Plant) Rel Props:Source_db:cmaup_ingredients