[(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] (2R)-2-methylbutanoate
PubChem CID: 162878264
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JAOSOUFNEUGWHA-BYYRLHKVSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.609 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.727 |
| Compound Name | [(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.898075088888889 |
| Inchi | InChI=1S/C21H22O6/c1-4-12(2)21(24)27-20-18(23)17-15(22)10-14(25-3)11-16(17)26-19(20)13-8-6-5-7-9-13/h5-12,19-20,22H,4H2,1-3H3/t12-,19-,20+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)OC)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients