[(1S,2R,6R,8R,9Z)-1,10-dimethyl-5-methylidene-4,13-dioxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,11-dien-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163059185
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,6R,8R,9Z)-1,10-dimethyl-5-methylidene-4,13-dioxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,11-dien-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGBJCHWPEVUYDN-GJVJVEMUSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.579 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.337 |
| Compound Name | [(1S,2R,6R,8R,9Z)-1,10-dimethyl-5-methylidene-4,13-dioxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,11-dien-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.394918000000001 |
| Inchi | InChI=1S/C20H22O6/c1-6-10(2)18(22)24-13-7-11(3)15-9-16(21)20(5,26-15)17-14(8-13)12(4)19(23)25-17/h6-7,9,13-14,17H,4,8H2,1-3,5H3/b10-6-,11-7-/t13-,14+,17+,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]/1C[C@H]2[C@H]([C@]3(C(=O)C=C(O3)/C(=C1)/C)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cladrastis Kentukea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Royleana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Rostrata (Plant) Rel Props:Source_db:cmaup_ingredients