4-[(4R,5R)-4-(4-hydroxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenol
PubChem CID: 129716241
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | IXHCXCCPMCROLR-UGSOOPFHSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | 4-[(4R,5R)-4-(4-hydroxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(4R,5R)-4-(4-hydroxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenol |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.4618824000000004 |
| Inchi | InChI=1S/C18H20O6/c1-21-16-7-11(3-5-14(16)19)13-9-23-10-24-18(13)12-4-6-15(20)17(8-12)22-2/h3-8,13,18-20H,9-10H2,1-2H3/t13-,18-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2COCO[C@H]2C3=CC(=C(C=C3)O)OC)O |
| Xlogp | 2.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H20O6 |
- 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 Aphelandra Chamissoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bougainvillea Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Polyalthia Stenopetala (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