(3Z,6E)-4-ethoxy-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-3,6-dien-2-ol
PubChem CID: 10431468
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| Topological Polar Surface Area | 77.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z,6E)-4-ethoxy-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-3,6-dien-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C23H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEYUEBJEXMHHGK-KCLPQUSMSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.651 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.9 |
| Compound Name | (3Z,6E)-4-ethoxy-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-3,6-dien-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.9265212482758627 |
| Inchi | InChI=1S/C23H34O6/c1-7-28-19(16-23(3,4)25)13-17(2)10-12-29-22-20(26-5)14-18(9-8-11-24)15-21(22)27-6/h8-10,14-16,24-25H,7,11-13H2,1-6H3/b9-8+,17-10+,19-16- |
| Smiles | CCO/C(=C\C(C)(C)O)/C/C(=C/COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients