(3E,6R,9E,12R,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
PubChem CID: 10356400
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3E,6R,9E,12R,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C14H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZZDNDKEYUQSIO-WLENGAGQSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.664 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.808 |
| Compound Name | (3E,6R,9E,12R,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 282.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.3399104 |
| Inchi | InChI=1S/C14H18O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5-7,9-10,12,16H,4,8H2,1-2H3/b5-3+,7-6+/t9-,10-,12-/m1/s1 |
| Smiles | C[C@@H]1C/C=C/C(=O)O[C@@H](C[C@H](C(=O)/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