(S)-5-Allyl-1,3-dimethoxy-2-((1-(3,4,5-trimethoxyphenyl)propan-2-yl)oxy)benzene
PubChem CID: 91734155
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| Compound Synonyms | CHEMBL3577103, ZOPUPXKPXCSWAE-HNNXBMFYSA-N, (S)-5-Allyl-1,3-dimethoxy-2-((1-(3,4,5-trimethoxyphenyl)propan-2-yl)oxy)benzene, Benzene, 1,3-dimethoxy-2-[(1S)-1-methyl-2-(3,4,5-trimethoxyphenyl)ethoxy]-5-(2-propen-1-yl)-, Benzene, 1,3-dimethoxy-2-[(1S)-1-methyl-2-(3,4,5-trimethoxyphenyl)ethoxy]-5-(2-propenyl)- |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1,3-dimethoxy-5-prop-2-enyl-2-[(2S)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxybenzene |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C23H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOPUPXKPXCSWAE-HNNXBMFYSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.727 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.706 |
| Compound Name | (S)-5-Allyl-1,3-dimethoxy-2-((1-(3,4,5-trimethoxyphenyl)propan-2-yl)oxy)benzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.197926296551725 |
| Inchi | InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3/t15-/m0/s1 |
| Smiles | C[C@@H](CC1=CC(=C(C(=C1)OC)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all