1-[(3R,3aR,8bR)-6-hydroxy-3-methyl-2,3,3a,8b-tetrahydrofuro[3,2-b][1]benzofuran-7-yl]ethanone
PubChem CID: 10561655
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(3R,3aR,8bR)-6-hydroxy-3-methyl-2,3,3a,8b-tetrahydrofuro[3,2-b][1]benzofuran-7-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CVBFRNFTZXHUAN-AJJMPYILSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.782 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.255 |
| Compound Name | 1-[(3R,3aR,8bR)-6-hydroxy-3-methyl-2,3,3a,8b-tetrahydrofuro[3,2-b][1]benzofuran-7-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6656326705882356 |
| Inchi | InChI=1S/C13H14O4/c1-6-5-16-13-9-3-8(7(2)14)10(15)4-11(9)17-12(6)13/h3-4,6,12-13,15H,5H2,1-2H3/t6-,12-,13-/m1/s1 |
| Smiles | C[C@@H]1CO[C@H]2[C@@H]1OC3=CC(=C(C=C23)C(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynura Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients