[(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbutanoate
PubChem CID: 162936558
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROXAJHABJATWNH-GFGZCECFSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.333 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.532 |
| Compound Name | [(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.152215600000001 |
| Inchi | InChI=1S/C20H28O6/c1-10(2)9-13(21)24-16-11(3)7-6-8-20(5)18(26-20)17-14(15(16)22)12(4)19(23)25-17/h7,10,14-18,22H,4,6,8-9H2,1-3,5H3/b11-7+/t14-,15-,16-,17-,18+,20+/m1/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@@H](O2)[C@H]3[C@@H]([C@H]([C@@H]1OC(=O)CC(C)C)O)C(=C)C(=O)O3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients