4-[(E)-3-[(2R,4R)-4-hydroxy-5,5-dimethyloxolan-2-yl]but-2-enoxy]-5-methylchromen-2-one
PubChem CID: 163193634
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(E)-3-[(2R,4R)-4-hydroxy-5,5-dimethyloxolan-2-yl]but-2-enoxy]-5-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VORWHBZMWPLUSB-FSQHETAGSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.0 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.928 |
| Compound Name | 4-[(E)-3-[(2R,4R)-4-hydroxy-5,5-dimethyloxolan-2-yl]but-2-enoxy]-5-methylchromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2169234 |
| Inchi | InChI=1S/C20H24O5/c1-12(15-10-17(21)20(3,4)25-15)8-9-23-16-11-18(22)24-14-7-5-6-13(2)19(14)16/h5-8,11,15,17,21H,9-10H2,1-4H3/b12-8+/t15-,17-/m1/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(\C)/[C@H]3C[C@H](C(O3)(C)C)O |
| Nring | 3.0 |
| 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