[(1S,2Z,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (E)-5-acetyloxypent-3-enoate
PubChem CID: 5318986
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2Z,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (E)-5-acetyloxypent-3-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYDOUDKESZDAFQ-SMIPTKNASA-N |
| Fcsp3 | 0.5 |
| Logs | -3.552 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.259 |
| Compound Name | [(1S,2Z,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (E)-5-acetyloxypent-3-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5834404000000015 |
| Inchi | InChI=1S/C22H26O8/c1-13-11-16-19(14(2)20(25)29-16)17(12-21(4)8-9-22(13,26)30-21)28-18(24)7-5-6-10-27-15(3)23/h5-6,8-9,11,16-17,19,26H,2,7,10,12H2,1,3-4H3/b6-5+,13-11-/t16?,17-,19+,21-,22+/m1/s1 |
| Smiles | C/C/1=C/C2[C@@H]([C@@H](C[C@]3(C=C[C@@]1(O3)O)C)OC(=O)C/C=C/COC(=O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients