[(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)butyl] acetate
PubChem CID: 10672178
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)butyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C25H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUMXMGJVVACIFK-PMACEKPBSA-N |
| Fcsp3 | 0.44 |
| Logs | -4.922 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.123 |
| Compound Name | [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)butyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.598013670588236 |
| Inchi | InChI=1S/C25H30O9/c1-15(26)31-12-19(7-17-5-6-21-22(9-17)34-14-33-21)20(13-32-16(2)27)8-18-10-23(29-3)25(28)24(11-18)30-4/h5-6,9-11,19-20,28H,7-8,12-14H2,1-4H3/t19-,20-/m0/s1 |
| Smiles | CC(=O)OC[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](CC3=CC(=C(C(=C3)OC)O)OC)COC(=O)C |
| Nring | 3.0 |
| 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 Haplopappus Ciliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hertia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Kippistia Suaedifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Uncaria Gambier (Plant) Rel Props:Source_db:cmaup_ingredients