[4-[(4R,5R)-4-(4-acetyloxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenyl] acetate
PubChem CID: 21591953
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [4-[(4R,5R)-4-(4-acetyloxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MTCCNECIBBDUNH-JTSKRJEESA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.417 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.243 |
| Compound Name | [4-[(4R,5R)-4-(4-acetyloxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7837412000000006 |
| Inchi | InChI=1S/C22H24O8/c1-13(23)29-18-7-5-15(9-20(18)25-3)17-11-27-12-28-22(17)16-6-8-19(30-14(2)24)21(10-16)26-4/h5-10,17,22H,11-12H2,1-4H3/t17-,22-/m0/s1 |
| Smiles | CC(=O)OC1=C(C=C(C=C1)[C@@H]2COCO[C@H]2C3=CC(=C(C=C3)OC(=O)C)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthophyllum Sordidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Habaense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bougainvillea Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polyalthia Stenopetala (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pseudotsuga Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Roemeria Refracta (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Strophanthus Hispidus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Strychnos Henningsii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vernonia Scorpioides (Plant) Rel Props:Source_db:cmaup_ingredients