(6E)-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-1,6-dien-4-ol
PubChem CID: 10316592
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E)-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-1,6-dien-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIRMSMJKOZAZOF-QICXOPSUSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.945 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.017 |
| Compound Name | (6E)-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-1,6-dien-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.115058430769231 |
| Inchi | InChI=1S/C21H30O5/c1-15(2)11-18(23)12-16(3)8-10-26-21-19(24-4)13-17(7-6-9-22)14-20(21)25-5/h6-8,13-14,18,22-23H,1,9-12H2,2-5H3/b7-6+,16-8+ |
| Smiles | CC(=C)CC(C/C(=C/COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients