4-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol
PubChem CID: 52326161
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRXTUYZHIHAYPF-LHSJRXKWSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.171 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.538 |
| Compound Name | 4-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.639794857142857 |
| Inchi | InChI=1S/C22H28O6/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3/t14-,21+/m0/s1 |
| Smiles | C[C@@H]([C@H](C1=CC(=C(C=C1)O)OC)OC)OC2=C(C=C(C=C2OC)CC=C)OC |
| Nring | 2.0 |
| 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 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