7-Acetoxy Hedychenone
PubChem CID: 44574536
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 7-acetoxy hedychenone, ((4R,4aR,8aS)-4-((E)-2-(furan-3-yl)ethenyl)-3,4a,8,8-tetramethyl-1-oxo-5,6,7,8a-tetrahydro-4H-naphthalen-2-yl) acetate, [(4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-1-oxo-5,6,7,8a-tetrahydro-4H-naphthalen-2-yl] acetate, CHEMBL466124, AKOS032948715 |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-1-oxo-5,6,7,8a-tetrahydro-4H-naphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C22H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZMOWNDJRNFDCJ-IIIKCKGOSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.934 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.36 |
| Compound Name | 7-Acetoxy Hedychenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.983872092307693 |
| Inchi | InChI=1S/C22H28O4/c1-14-17(8-7-16-9-12-25-13-16)22(5)11-6-10-21(3,4)20(22)18(24)19(14)26-15(2)23/h7-9,12-13,17,20H,6,10-11H2,1-5H3/b8-7+/t17-,20-,22+/m0/s1 |
| Smiles | CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=COC=C3)(CCCC2(C)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Spicatum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coccineum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Hedychium Ellipticum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Hedychium Forrestii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hedychium Gardnerianum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Hedychium Glaucum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Hedychium Gracile (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Hedychium Longicornutum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Hedychium Marginatum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hedychium Villosum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Myriophyllum Spicatum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Stachyphrynium Spicatum (Plant) Rel Props:Reference: