[[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] acetate
PubChem CID: 6324922
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C15H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CAZGVFIGKZCVNB-YZONPRECSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.723 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.249 |
| Compound Name | [[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 292.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8831079714285717 |
| Inchi | InChI=1S/C15H16O6/c1-8(16)19-13(9-5-3-2-4-6-9)15-12(18)14-10(20-15)7-11(17)21-14/h2-6,10,12-15,18H,7H2,1H3/t10-,12-,13?,14+,15+/m0/s1 |
| Smiles | CC(=O)OC([C@H]1[C@H]([C@H]2[C@@H](O1)CC(=O)O2)O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Griffithii (Plant) Rel Props:Source_db:cmaup_ingredients