(1S,5S,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID: 101357988
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5S,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C16H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSQQVTWYVURWGV-KNHMANMVSA-N |
| Fcsp3 | 0.4375 |
| Logs | -1.85 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.89 |
| Compound Name | (1S,5S,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 306.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.117964981818182 |
| Inchi | InChI=1S/C16H18O6/c1-20-13-5-9(6-14(21-2)15(13)19)10-7-12-11(18)3-4-16(10,8-17)22-12/h3-6,10,12,17,19H,7-8H2,1-2H3/t10-,12-,16+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2C[C@H]3C(=O)C=C[C@@]2(O3)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Source_db:cmaup_ingredients