4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one
PubChem CID: 163057208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XIQXQZGEDPETFJ-HFQYIWAZSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.187 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.374 |
| Compound Name | 4-[(2E,4R)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methylchromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.817062933333334 |
| Inchi | InChI=1S/C20H24O4/c1-13(2)8-9-16(21)14(3)10-11-23-18-12-19(22)24-17-7-5-6-15(4)20(17)18/h5-8,10,12,16,21H,9,11H2,1-4H3/b14-10+/t16-/m1/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(\C)/[C@@H](CC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients