[(1R,5aS,9R,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 163190135
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,5aS,9R,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C24H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BUXFGRWORDRRTK-SUFPNDIZSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.238 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.09 |
| Compound Name | [(1R,5aS,9R,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.971488399999999 |
| Inchi | InChI=1S/C24H28O6/c1-23(2)13-12-18(29-19(26)11-6-14-4-7-15(25)8-5-14)24(3)17(23)10-9-16-20(24)22(28)30-21(16)27/h4-9,11,17-18,20,22,25,28H,10,12-13H2,1-3H3/b11-6+/t17-,18+,20+,22+,24+/m0/s1 |
| Smiles | C[C@]12[C@@H](CCC([C@@H]1CC=C3[C@@H]2[C@@H](OC3=O)O)(C)C)OC(=O)/C=C/C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Arizonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients