4-[(2S,3S)-5-[(1S,2S)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID: 163011497
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2S,3S)-5-[(1S,2S)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHRVKFSLKMAPEL-HKKFXGGESA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.535 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.975 |
| Compound Name | 4-[(2S,3S)-5-[(1S,2S)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8646734888888896 |
| Inchi | InChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3/t11-,12-,19-,20+/m0/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)[C@@H]([C@H](C)O)OC)C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients