7-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]-8-methoxychromen-2-one
PubChem CID: 5321166
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | HJXUJCUQJRJQMD-SDNWHVSQSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | 7-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]-8-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]-8-methoxychromen-2-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.3372234000000005 |
| Inchi | InChI=1S/C20H24O5/c1-13(2)16(21)8-5-14(3)11-12-24-17-9-6-15-7-10-18(22)25-19(15)20(17)23-4/h6-7,9-11,16,21H,1,5,8,12H2,2-4H3/b14-11+ |
| Smiles | CC(=C)C(CC/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)O |
| Xlogp | 4.2 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H24O5 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients