methyl 2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetate
PubChem CID: 11220666
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C15H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEKSIXXVRSTZLX-VIPIRZDLSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.871 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.714 |
| Compound Name | methyl 2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 312.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4969897818181817 |
| Inchi | InChI=1S/C15H20O7/c1-8-12(17)13(18)14(19)15(21-8)22-10-5-3-9(4-6-10)7-11(16)20-2/h3-6,8,12-15,17-19H,7H2,1-2H3/t8-,12-,13+,14-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)CC(=O)OC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients