Goniodiol 8-acetate
PubChem CID: 10945698
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| Compound Synonyms | Goniodiol 8-acetate, 144429-71-0, [(1R,2S)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate, Goniodiol8-acetate, 2H-Pyran-2-one, 6-[2-(acetyloxy)-1-hydroxy-2-phenylethyl]-5,6-dihydro-, [6R*(1S*,2R*)]- (9CI), AKOS032962518, FS-9445, DA-63865 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VWWLVBSOTCIVHI-VHDGCEQUSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.163 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.579 |
| Compound Name | Goniodiol 8-acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4214856 |
| Inchi | InChI=1S/C15H16O5/c1-10(16)19-15(11-6-3-2-4-7-11)14(18)12-8-5-9-13(17)20-12/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14+,15-/m1/s1 |
| Smiles | CC(=O)O[C@H](C1=CC=CC=C1)[C@H]([C@H]2CC=CC(=O)O2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients