[(1R,2R,4S,6R,8S,9Z,11S)-4,9-dimethyl-14-methylidene-2-(2-methylprop-2-enoyloxy)-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] 2-methylprop-2-enoate
PubChem CID: 162993267
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4S,6R,8S,9Z,11S)-4,9-dimethyl-14-methylidene-2-(2-methylprop-2-enoyloxy)-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DFCLHINCVSRYBX-FFKUEPJISA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.634 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.786 |
| Compound Name | [(1R,2R,4S,6R,8S,9Z,11S)-4,9-dimethyl-14-methylidene-2-(2-methylprop-2-enoyloxy)-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.035814000000001 |
| Inchi | InChI=1S/C23H28O7/c1-11(2)20(24)27-15-9-18-23(7,30-18)10-17(29-21(25)12(3)4)19-14(6)22(26)28-16(19)8-13(15)5/h8,15-19H,1,3,6,9-10H2,2,4-5,7H3/b13-8-/t15-,16-,17+,18+,19-,23-/m0/s1 |
| Smiles | C/C/1=C/[C@H]2[C@@H]([C@@H](C[C@]3([C@H](O3)C[C@@H]1OC(=O)C(=C)C)C)OC(=O)C(=C)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients