[(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] 2-methylpropanoate
PubChem CID: 162844328
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| 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] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UCYSLWNYIDTIAT-ZJFCXWNQSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.418 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.124 |
| 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] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.992648200000001 |
| Inchi | InChI=1S/C19H26O6/c1-9(2)17(21)23-14-10(3)7-6-8-19(5)16(25-19)15-12(13(14)20)11(4)18(22)24-15/h7,9,12-16,20H,4,6,8H2,1-3,5H3/b10-7+/t12-,13+,14+,15+,16+,19-/m0/s1 |
| Smiles | C/C/1=C\CC[C@]2([C@H](O2)[C@H]3[C@H]([C@H]([C@@H]1OC(=O)C(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