7-[(E,3R)-4-hydroxy-3-methylbut-1-enoxy]chromen-2-one
PubChem CID: 163185356
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 7-[(E,3R)-4-hydroxy-3-methylbut-1-enoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C14H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAYZSRBMHBCFRV-VQCYPWCPSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.722 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.575 |
| Compound Name | 7-[(E,3R)-4-hydroxy-3-methylbut-1-enoxy]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7974355111111109 |
| Inchi | InChI=1S/C14H14O4/c1-10(9-15)6-7-17-12-4-2-11-3-5-14(16)18-13(11)8-12/h2-8,10,15H,9H2,1H3/b7-6+/t10-/m1/s1 |
| Smiles | C[C@@H](CO)/C=C/OC1=CC2=C(C=C1)C=CC(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients