(1R,5S,6R)-5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID: 89128798
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| Compound Synonyms | SCHEMBL13612139 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,5S,6R)-5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C7H8O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YDDFVLGMVIJMMI-TYMKMJBOSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.077 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.075 |
| Compound Name | (1R,5S,6R)-5-hydroxy-3-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 156.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 156.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.38294939999999983 |
| Inchi | InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2-3,6-8H,1H3/t3-,6+,7-/m0/s1 |
| Smiles | COC1=C[C@@H]([C@@H]2[C@H](C1=O)O2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trollius Macropetalus (Plant) Rel Props:Source_db:cmaup_ingredients