(1S,2R,4R,6E,8R,11S,12R)-8-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-6-ene-5,13-dione
PubChem CID: 162907938
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,4R,6E,8R,11S,12R)-8-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-6-ene-5,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKXGHOZXFVBGQS-OHRMPQDESA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.468 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.248 |
| Compound Name | (1S,2R,4R,6E,8R,11S,12R)-8-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-6-ene-5,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.107184 |
| Inchi | InChI=1S/C15H20O5/c1-8-9-4-6-14(2,18)7-5-10(16)15(3)12(20-15)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/b7-5+/t8-,9+,11+,12-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@](/C=C/C(=O)[C@]3([C@@H]([C@H]2OC1=O)O3)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nidema Boothii (Plant) Rel Props:Source_db:cmaup_ingredients