Goniothalesacetate
PubChem CID: 16079979
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| Compound Synonyms | Goniothalesacetate, methyl (3R)-3-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-phenyloxolan-2-yl]-3-methoxypropanoate |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (3R)-3-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-phenyloxolan-2-yl]-3-methoxypropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C17H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LHWIBJDDRHTINZ-MNLARUNXSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.767 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.251 |
| Compound Name | Goniothalesacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9287072000000007 |
| Inchi | InChI=1S/C17H22O7/c1-10(18)23-17-14(20)15(11-7-5-4-6-8-11)24-16(17)12(21-2)9-13(19)22-3/h4-8,12,14-17,20H,9H2,1-3H3/t12-,14-,15-,16+,17+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1[C@@H](CC(=O)OC)OC)C2=CC=CC=C2)O |
| Nring | 8.0 |
| 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