9-Hydroxy hedychenone
PubChem CID: 44569353
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 9-hydroxy hedychenone, CHEBI:66010, 9-hydroxy-15,16-epoxy-7,11,13(16)14-labdatetraen-6-one, (4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4-hydroxy-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one, CHEMBL459718, DTXSID401105972, 1121774-59-1, Q27134514, (4R,4aS,8aS)-4-[(1E)-2-(3-Furanyl)ethenyl]-4a,5,6,7,8,8a-hexahydro-4-hydroxy-3,4a,8,8-tetramethyl-1(4H)-naphthalenone |
|---|---|
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USWFVTHYLJICBA-DYBKDBSWSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.941 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.766 |
| Compound Name | 9-Hydroxy hedychenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.098904565217391 |
| Inchi | InChI=1S/C20H26O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h6-7,10-13,17,22H,5,8-9H2,1-4H3/b10-6+/t17-,19-,20+/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H]2[C@@]([C@]1(/C=C/C3=COC=C3)O)(CCCC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all