(2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol
PubChem CID: 14018336
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| Compound Synonyms | DTXSID401113858, (2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol, 114926-96-4 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRYJEMVPVZEOPW-YRBHPXEJSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.875 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.079 |
| Compound Name | (2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1751300615384626 |
| Inchi | InChI=1S/C21H24O5/c1-13-16-10-14(6-5-9-22)11-19(25-4)21(16)26-20(13)15-7-8-17(23-2)18(12-15)24-3/h5-8,10-13,20,22H,9H2,1-4H3/b6-5+/t13-,20-/m0/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)/C=C/CO)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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 Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients