Colletol
PubChem CID: 11032864
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| Compound Synonyms | Colletol, (3E,6R,9E,12S,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3E,6R,9E,12S,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C14H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWQZBDUTAGUPGW-VGAGTADTSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.113 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.398 |
| Compound Name | Colletol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 268.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.7446158 |
| Inchi | InChI=1S/C14H20O5/c1-10-5-3-7-14(17)19-11(2)9-12(15)6-4-8-13(16)18-10/h3-4,7-8,10-12,15H,5-6,9H2,1-2H3/b7-3+,8-4+/t10-,11-,12+/m1/s1 |
| Smiles | C[C@@H]1C/C=C/C(=O)O[C@@H](C[C@H](C/C=C/C(=O)O1)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients