Rufuslactone
PubChem CID: 15330797
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rufuslactone, CHEBI:210006, (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEGUGMUAHGJATF-ZFVXVEAMSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.62 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.962 |
| Compound Name | Rufuslactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4631963999999993 |
| Inchi | InChI=1S/C15H20O3/c1-14(2)4-9-11(6-14)15(3)5-8-10(12(9)18-15)7-17-13(8)16/h9,11-12H,4-7H2,1-3H3/t9-,11+,12+,15+/m1/s1 |
| Smiles | C[C@@]12CC3=C(COC3=O)[C@@H](O1)[C@H]4[C@@H]2CC(C4)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients