[(1R,2R,4S,7E,9R,10R,11S)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] (2R)-2-methylbutanoate
PubChem CID: 162953696
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,4S,7E,9R,10R,11S)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OVQGHLVSAXKUJP-WSLVUKPESA-N |
| Fcsp3 | 0.7 |
| Logs | -3.986 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.042 |
| Compound Name | [(1R,2R,4S,7E,9R,10R,11S)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] (2R)-2-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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.234115600000001 |
| Inchi | InChI=1S/C20H28O6/c1-6-10(2)18(22)24-15-11(3)8-7-9-20(5)17(26-20)16-13(14(15)21)12(4)19(23)25-16/h8,10,13-17,21H,4,6-7,9H2,1-3,5H3/b11-8+/t10-,13+,14-,15-,16-,17-,20+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]\1[C@@H]([C@H]2[C@H]([C@@H]3[C@@](O3)(CC/C=C1\C)C)OC(=O)C2=C)O |
| 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